GENERAL INFO

Title: 000052833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 2 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: -1539.82229064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6561 1.5184 -1.1608 3.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9148 -118.4033 -119.9612 -9.4552 0.6575 2.0755

JOB |

Energies

Energy Value Units
SCF Done: -1539.82232944 Eh
Zero-point correction 0.305761 Eh
Thermal correction to Energy 0.325389 Eh
Thermal correction to Enthalpy 0.326333 Eh
Thermal correction to Gibbs Free Energy 0.253839 Eh
Sum of electronic and zero-point Energies -1539.516569 Eh
Sum of electronic and thermal Energies -1539.496940 Eh
Sum of electronic and thermal Enthalpies -1539.495996 Eh
Sum of electronic and thermal Free Energies -1539.568490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6516 -1.7269 0.8334 3.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9291 -119.3191 -119.0876 8.9230 1.6548 1.9064

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