GENERAL INFO

Title: 000074631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -956.947345776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4920 2.8638 0.0170 2.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7536 -75.1781 -79.7225 1.3364 -0.0951 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -956.947341875 Eh
Zero-point correction 0.135614 Eh
Thermal correction to Energy 0.146484 Eh
Thermal correction to Enthalpy 0.147428 Eh
Thermal correction to Gibbs Free Energy 0.097390 Eh
Sum of electronic and zero-point Energies -956.811728 Eh
Sum of electronic and thermal Energies -956.800858 Eh
Sum of electronic and thermal Enthalpies -956.799914 Eh
Sum of electronic and thermal Free Energies -956.849952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2450 2.8953 -0.0006 2.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1399 -74.0628 -79.7235 -0.5787 -0.0050 0.0049

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