GENERAL INFO

Title: 000184605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 O 2
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: -958.100581062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3392 5.2700 -0.0167 6.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9576 -70.1873 -78.6551 10.9996 0.2821 -1.3076

JOB |

Energies

Energy Value Units
SCF Done: -958.100574896 Eh
Zero-point correction 0.155723 Eh
Thermal correction to Energy 0.167946 Eh
Thermal correction to Enthalpy 0.168891 Eh
Thermal correction to Gibbs Free Energy 0.114864 Eh
Sum of electronic and zero-point Energies -957.944851 Eh
Sum of electronic and thermal Energies -957.932629 Eh
Sum of electronic and thermal Enthalpies -957.931684 Eh
Sum of electronic and thermal Free Energies -957.985711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3714 -5.2495 -0.0020 6.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5202 -67.0872 -78.6794 9.5545 0.0145 0.0028

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