GENERAL INFO

Title: 000177281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -880.836987483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3569 0.5324 0.0000 1.4575

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5202 -57.6944 -68.2714 5.7227 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -880.836961755 Eh
Zero-point correction 0.123725 Eh
Thermal correction to Energy 0.133455 Eh
Thermal correction to Enthalpy 0.134399 Eh
Thermal correction to Gibbs Free Energy 0.088996 Eh
Sum of electronic and zero-point Energies -880.713237 Eh
Sum of electronic and thermal Energies -880.703507 Eh
Sum of electronic and thermal Enthalpies -880.702563 Eh
Sum of electronic and thermal Free Energies -880.747966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4452 -0.1897 0.0000 1.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4682 -55.5564 -68.2717 3.5968 0.0001 0.0000

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