GENERAL INFO

Title: 000015964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 2 O 3
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: -1688.90608442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5589 -1.9567 0.3715 4.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3096 -138.5445 -127.1014 -1.9271 0.0307 0.0130

JOB |

Energies

Energy Value Units
SCF Done: -1688.90607638 Eh
Zero-point correction 0.290991 Eh
Thermal correction to Energy 0.312365 Eh
Thermal correction to Enthalpy 0.313309 Eh
Thermal correction to Gibbs Free Energy 0.234692 Eh
Sum of electronic and zero-point Energies -1688.615085 Eh
Sum of electronic and thermal Energies -1688.593711 Eh
Sum of electronic and thermal Enthalpies -1688.592767 Eh
Sum of electronic and thermal Free Energies -1688.671384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5534 2.0038 -0.0271 4.9749

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6024 -138.8371 -127.2374 1.4809 0.1760 -1.2617

Report data Creative Commons License
This HTML file Creative Commons License