GENERAL INFO

Title: 000033575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 Cl 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: -774.584076036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4095 -2.5224 0.7381 2.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1064 -70.0396 -64.7432 6.2370 -1.6689 1.0337

JOB |

Energies

Energy Value Units
SCF Done: -774.584038222 Eh
Zero-point correction 0.232676 Eh
Thermal correction to Energy 0.245004 Eh
Thermal correction to Enthalpy 0.245948 Eh
Thermal correction to Gibbs Free Energy 0.192129 Eh
Sum of electronic and zero-point Energies -774.351362 Eh
Sum of electronic and thermal Energies -774.339035 Eh
Sum of electronic and thermal Enthalpies -774.338090 Eh
Sum of electronic and thermal Free Energies -774.391909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6230 2.4913 0.6925 2.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9381 -68.1033 -64.6677 5.8921 1.4732 -0.6051

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