GENERAL INFO

Title: benomyl_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251744
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: -989.398792306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3399 1.4354 0.4702 1.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8777 -123.1919 -127.0519 -4.1250 3.8958 -1.2210

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Energies

Energy Value Units
SCF Done: -989.398792306 Eh
Zero-point correction 0.318194 Eh
Thermal correction to Energy 0.338132 Eh
Thermal correction to Enthalpy 0.339076 Eh
Thermal correction to Gibbs Free Energy 0.267305 Eh
Sum of electronic and zero-point Energies -989.080599 Eh
Sum of electronic and thermal Energies -989.060661 Eh
Sum of electronic and thermal Enthalpies -989.059716 Eh
Sum of electronic and thermal Free Energies -989.131487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3399 1.4354 0.4702 1.5482

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8777 -123.1919 -127.0519 -4.1250 3.8958 -1.2210

JOB |

Energies

Energy Value Units
SCF Done: -989.398792306 Eh

Energy Value Units
HF -989.3987923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3399 1.4354 0.4702 1.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8777 -123.1919 -127.0519 -4.1250 3.8958 -1.2210

JOB |

Energies

Energy Value Units
SCF Done: -989.398792306 Eh

Energy Value Units
HF -989.3987923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3399 1.4354 0.4702 1.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8777 -123.1919 -127.0519 -4.1250 3.8958 -1.2210

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -989.468749913 Eh

Energy Value Units
HF -989.4687499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2009 1.3716 0.4196 1.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0246 -123.5384 -126.5582 -3.9797 3.8080 -1.3231

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