GENERAL INFO

Title: 000274415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7ClO2
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: -880.809935902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9018 0.0000 1.1028 3.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3436 -67.1478 -60.1167 0.0014 -1.4583 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -880.809991279 Eh
Zero-point correction 0.126246 Eh
Thermal correction to Energy 0.134687 Eh
Thermal correction to Enthalpy 0.135631 Eh
Thermal correction to Gibbs Free Energy 0.092444 Eh
Sum of electronic and zero-point Energies -880.683745 Eh
Sum of electronic and thermal Energies -880.675304 Eh
Sum of electronic and thermal Enthalpies -880.674360 Eh
Sum of electronic and thermal Free Energies -880.717548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7680 -0.0008 1.4059 3.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3491 -67.1473 -59.9787 0.0001 1.2484 0.0000

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