GENERAL INFO

Title: 000297403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13ClO3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1187.88686610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -1.0094 1.2284 1.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1139 -117.2704 -104.8484 1.1273 -3.2386 -2.0556

JOB |

Energies

Energy Value Units
SCF Done: -1187.88683041 Eh
Zero-point correction 0.226978 Eh
Thermal correction to Energy 0.244578 Eh
Thermal correction to Enthalpy 0.245522 Eh
Thermal correction to Gibbs Free Energy 0.178823 Eh
Sum of electronic and zero-point Energies -1187.659852 Eh
Sum of electronic and thermal Energies -1187.642252 Eh
Sum of electronic and thermal Enthalpies -1187.641308 Eh
Sum of electronic and thermal Free Energies -1187.708008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1465 0.9995 1.2283 1.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8588 -116.4623 -105.1360 -5.3566 3.7973 1.4197

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