GENERAL INFO

Title: benomyl_CONF73_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251699
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: -989.398611593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4482 1.8056 -0.1140 1.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1964 -126.4758 -127.2223 -3.3113 1.3847 0.2184

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Energies

Energy Value Units
SCF Done: -989.398611593 Eh
Zero-point correction 0.318023 Eh
Thermal correction to Energy 0.338102 Eh
Thermal correction to Enthalpy 0.339046 Eh
Thermal correction to Gibbs Free Energy 0.266743 Eh
Sum of electronic and zero-point Energies -989.080589 Eh
Sum of electronic and thermal Energies -989.060510 Eh
Sum of electronic and thermal Enthalpies -989.059566 Eh
Sum of electronic and thermal Free Energies -989.131869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4482 1.8056 -0.1140 1.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1964 -126.4757 -127.2223 -3.3113 1.3847 0.2184

JOB |

Energies

Energy Value Units
SCF Done: -989.398611593 Eh

Energy Value Units
HF -989.3986116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4482 1.8056 -0.1140 1.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1964 -126.4758 -127.2223 -3.3114 1.3847 0.2184

JOB |

Energies

Energy Value Units
SCF Done: -989.398611593 Eh

Energy Value Units
HF -989.3986116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4482 1.8056 -0.1140 1.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1964 -126.4758 -127.2223 -3.3114 1.3847 0.2184

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.468590028 Eh

Energy Value Units
HF -989.46859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5617 1.6838 -0.1030 1.7780

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5236 -126.6706 -126.6917 -3.5072 1.3683 0.2300

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