GENERAL INFO

Title: 000007726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 1 O 1
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: -804.482859907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6148 1.7894 -0.0006 2.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3565 -50.2372 -60.9930 -4.8107 0.0015 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -804.482864885 Eh
Zero-point correction 0.097916 Eh
Thermal correction to Energy 0.105583 Eh
Thermal correction to Enthalpy 0.106527 Eh
Thermal correction to Gibbs Free Energy 0.064940 Eh
Sum of electronic and zero-point Energies -804.384949 Eh
Sum of electronic and thermal Energies -804.377282 Eh
Sum of electronic and thermal Enthalpies -804.376338 Eh
Sum of electronic and thermal Free Energies -804.417925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5651 1.8331 0.0005 2.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4279 -50.4312 -60.9930 6.1954 0.0018 0.0009

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