GENERAL INFO

Title: 000013191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -1273.21503811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0302 2.7103 -0.2263 2.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3474 -85.8330 -83.1249 -1.7958 -20.2496 0.2069

JOB |

Energies

Energy Value Units
SCF Done: -1273.21498736 Eh
Zero-point correction 0.252221 Eh
Thermal correction to Energy 0.266840 Eh
Thermal correction to Enthalpy 0.267784 Eh
Thermal correction to Gibbs Free Energy 0.205755 Eh
Sum of electronic and zero-point Energies -1272.962766 Eh
Sum of electronic and thermal Energies -1272.948148 Eh
Sum of electronic and thermal Enthalpies -1272.947203 Eh
Sum of electronic and thermal Free Energies -1273.009232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0255 2.7190 0.0628 2.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5948 -84.9894 -80.8636 0.5349 -19.2140 -0.0917

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