GENERAL INFO

Title: benomyl_CONF40_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251724
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pla Terrada, Paula
Formula: C14H18N4O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -989.398611602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4472 1.8064 -0.1146 1.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1969 -126.4744 -127.2222 -3.3074 1.3926 0.2154

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Energies

Energy Value Units
SCF Done: -989.398611602 Eh
Zero-point correction 0.318024 Eh
Thermal correction to Energy 0.338102 Eh
Thermal correction to Enthalpy 0.339046 Eh
Thermal correction to Gibbs Free Energy 0.266756 Eh
Sum of electronic and zero-point Energies -989.080588 Eh
Sum of electronic and thermal Energies -989.060509 Eh
Sum of electronic and thermal Enthalpies -989.059565 Eh
Sum of electronic and thermal Free Energies -989.131856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4472 1.8064 -0.1146 1.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1968 -126.4744 -127.2222 -3.3074 1.3926 0.2154

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Energies

Energy Value Units
SCF Done: -989.398611602 Eh

Energy Value Units
HF -989.3986116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4472 1.8064 -0.1146 1.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1969 -126.4744 -127.2222 -3.3074 1.3926 0.2154

JOB |

Energies

Energy Value Units
SCF Done: -989.398611602 Eh

Energy Value Units
HF -989.3986116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4472 1.8064 -0.1146 1.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1969 -126.4744 -127.2222 -3.3074 1.3926 0.2154

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -989.468590158 Eh

Energy Value Units
HF -989.4685902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5608 1.6845 -0.1036 1.7784

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5239 -126.6693 -126.6917 -3.5032 1.3760 0.2271

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