GENERAL INFO

Title: Benzoximate_CONF127_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352397
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: -1588.12199710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1405 -1.2036 0.4156 1.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8008 -157.9553 -139.1963 5.8314 -6.0537 -2.5752

JOB |

Energies

Energy Value Units
SCF Done: -1588.12199710 Eh
Zero-point correction 0.331220 Eh
Thermal correction to Energy 0.355907 Eh
Thermal correction to Enthalpy 0.356851 Eh
Thermal correction to Gibbs Free Energy 0.272839 Eh
Sum of electronic and zero-point Energies -1587.790777 Eh
Sum of electronic and thermal Energies -1587.766091 Eh
Sum of electronic and thermal Enthalpies -1587.765146 Eh
Sum of electronic and thermal Free Energies -1587.849158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1405 -1.2036 0.4156 1.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8008 -157.9553 -139.1963 5.8314 -6.0537 -2.5752

JOB |

Energies

Energy Value Units
SCF Done: -1588.12199710 Eh

Energy Value Units
HF -1588.1219971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1405 -1.2036 0.4156 1.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8008 -157.9553 -139.1963 5.8314 -6.0537 -2.5752

JOB |

Energies

Energy Value Units
SCF Done: -1588.12199710 Eh

Energy Value Units
HF -1588.1219971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1405 -1.2036 0.4156 1.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8008 -157.9553 -139.1963 5.8314 -6.0537 -2.5752

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1588.20852654 Eh

Energy Value Units
HF -1588.2085265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9672 -1.2002 0.3612 1.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9951 -157.8377 -139.5400 5.8151 -5.8714 -2.5102

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