GENERAL INFO

Title: 000112963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1000.76560699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7540 1.1236 1.0307 5.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3375 -90.0552 -90.7320 -2.0821 -2.4352 -2.7936

JOB |

Energies

Energy Value Units
SCF Done: -1000.76555693 Eh
Zero-point correction 0.237478 Eh
Thermal correction to Energy 0.252246 Eh
Thermal correction to Enthalpy 0.253190 Eh
Thermal correction to Gibbs Free Energy 0.193595 Eh
Sum of electronic and zero-point Energies -1000.528079 Eh
Sum of electronic and thermal Energies -1000.513311 Eh
Sum of electronic and thermal Enthalpies -1000.512367 Eh
Sum of electronic and thermal Free Energies -1000.571962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8105 -0.4222 -1.2227 5.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2192 -89.2223 -91.3772 -1.5494 2.9861 -2.1727

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