GENERAL INFO

Title: 000007380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -923.435921200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2172 -2.9766 0.0022 3.7116

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0140 -72.3806 -82.4810 -11.0754 0.0069 -0.0047

JOB |

Energies

Energy Value Units
SCF Done: -923.435948057 Eh
Zero-point correction 0.202633 Eh
Thermal correction to Energy 0.215343 Eh
Thermal correction to Enthalpy 0.216287 Eh
Thermal correction to Gibbs Free Energy 0.163981 Eh
Sum of electronic and zero-point Energies -923.233315 Eh
Sum of electronic and thermal Energies -923.220605 Eh
Sum of electronic and thermal Enthalpies -923.219661 Eh
Sum of electronic and thermal Free Energies -923.271967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5416 2.7051 0.0000 3.7117

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4458 -69.0387 -82.4822 -8.9646 0.0000 0.0001

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