GENERAL INFO

Title: 000011477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7185
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: -804.481976005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9832 0.8208 -0.0003 2.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8801 -49.8498 -60.9957 4.2178 0.0001 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -804.481974014 Eh
Zero-point correction 0.097891 Eh
Thermal correction to Energy 0.105568 Eh
Thermal correction to Enthalpy 0.106512 Eh
Thermal correction to Gibbs Free Energy 0.064887 Eh
Sum of electronic and zero-point Energies -804.384083 Eh
Sum of electronic and thermal Energies -804.376406 Eh
Sum of electronic and thermal Enthalpies -804.375462 Eh
Sum of electronic and thermal Free Energies -804.417087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8536 1.0821 0.0001 2.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0499 -48.8622 -60.9959 -0.7850 0.0004 -0.0002

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