GENERAL INFO

Title: Benzoximate_CONF51_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352395
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H18ClNO5
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: -1588.12199707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1389 -1.2026 0.4164 1.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7964 -157.9638 -139.2003 5.8211 -6.0551 -2.5766

JOB |

Energies

Energy Value Units
SCF Done: -1588.12199707 Eh
Zero-point correction 0.331220 Eh
Thermal correction to Energy 0.355905 Eh
Thermal correction to Enthalpy 0.356850 Eh
Thermal correction to Gibbs Free Energy 0.272852 Eh
Sum of electronic and zero-point Energies -1587.790777 Eh
Sum of electronic and thermal Energies -1587.766092 Eh
Sum of electronic and thermal Enthalpies -1587.765148 Eh
Sum of electronic and thermal Free Energies -1587.849145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1389 -1.2026 0.4164 1.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7964 -157.9638 -139.2003 5.8211 -6.0551 -2.5766

JOB |

Energies

Energy Value Units
SCF Done: -1588.12199707 Eh

Energy Value Units
HF -1588.1219971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1389 -1.2026 0.4164 1.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7964 -157.9638 -139.2003 5.8211 -6.0551 -2.5766

JOB |

Energies

Energy Value Units
SCF Done: -1588.12199707 Eh

Energy Value Units
HF -1588.1219971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1389 -1.2026 0.4164 1.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7964 -157.9638 -139.2003 5.8211 -6.0551 -2.5766

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1588.20852564 Eh

Energy Value Units
HF -1588.2085256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9656 -1.1993 0.3620 1.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9904 -157.8460 -139.5439 5.8048 -5.8726 -2.5116

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