GENERAL INFO

Title: 000044336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Cl 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: -1499.15411108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4980 -0.0160 -0.1168 1.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6657 -120.0209 -111.8193 -7.0495 3.5275 -1.7324

JOB |

Energies

Energy Value Units
SCF Done: -1499.15409978 Eh
Zero-point correction 0.241584 Eh
Thermal correction to Energy 0.256941 Eh
Thermal correction to Enthalpy 0.257885 Eh
Thermal correction to Gibbs Free Energy 0.198287 Eh
Sum of electronic and zero-point Energies -1498.912516 Eh
Sum of electronic and thermal Energies -1498.897158 Eh
Sum of electronic and thermal Enthalpies -1498.896214 Eh
Sum of electronic and thermal Free Energies -1498.955813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4997 -0.0584 0.0670 1.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9410 -115.6138 -115.1363 8.6956 -0.1994 4.5979

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