GENERAL INFO

Title: 000075239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -998.551817915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4776 4.0438 -0.8116 4.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8101 -80.9492 -84.7961 11.9456 -5.3468 2.5207

JOB |

Energies

Energy Value Units
SCF Done: -998.551819341 Eh
Zero-point correction 0.208881 Eh
Thermal correction to Energy 0.222149 Eh
Thermal correction to Enthalpy 0.223094 Eh
Thermal correction to Gibbs Free Energy 0.165283 Eh
Sum of electronic and zero-point Energies -998.342939 Eh
Sum of electronic and thermal Energies -998.329670 Eh
Sum of electronic and thermal Enthalpies -998.328726 Eh
Sum of electronic and thermal Free Energies -998.386536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1536 -4.2166 -0.2856 4.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0489 -78.8473 -84.0681 11.3297 3.8295 -2.7447

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