GENERAL INFO

Title: 000116994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -960.330772070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0170 -0.1924 -0.0206 6.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0074 -77.6432 -83.8638 0.0058 -0.3850 -0.2951

JOB |

Energies

Energy Value Units
SCF Done: -960.330750906 Eh
Zero-point correction 0.188539 Eh
Thermal correction to Energy 0.200631 Eh
Thermal correction to Enthalpy 0.201575 Eh
Thermal correction to Gibbs Free Energy 0.149384 Eh
Sum of electronic and zero-point Energies -960.142212 Eh
Sum of electronic and thermal Energies -960.130120 Eh
Sum of electronic and thermal Enthalpies -960.129176 Eh
Sum of electronic and thermal Free Energies -960.181367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9044 -1.1745 -0.0127 6.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9199 -78.1495 -83.8697 2.3795 -0.3700 0.1890

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