GENERAL INFO

Title: 000222381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13ClO3
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: -1149.83289824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3633 -2.1263 0.8048 2.6509

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9031 -100.0601 -104.2740 -3.7608 10.4418 1.1258

JOB |

Energies

Energy Value Units
SCF Done: -1149.83278990 Eh
Zero-point correction 0.225824 Eh
Thermal correction to Energy 0.239892 Eh
Thermal correction to Enthalpy 0.240836 Eh
Thermal correction to Gibbs Free Energy 0.181778 Eh
Sum of electronic and zero-point Energies -1149.606966 Eh
Sum of electronic and thermal Energies -1149.592898 Eh
Sum of electronic and thermal Enthalpies -1149.591954 Eh
Sum of electronic and thermal Free Energies -1149.651012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2270 -1.6687 1.6544 2.6509

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6582 -100.9536 -100.5524 13.6568 0.9326 -0.1035

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