GENERAL INFO

Title: 000016875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 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: -931.587969138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7078 -2.1883 1.2374 2.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3382 -93.1220 -91.6187 12.2221 -7.8335 0.5870

JOB |

Energies

Energy Value Units
SCF Done: -931.588025768 Eh
Zero-point correction 0.344355 Eh
Thermal correction to Energy 0.362121 Eh
Thermal correction to Enthalpy 0.363065 Eh
Thermal correction to Gibbs Free Energy 0.296021 Eh
Sum of electronic and zero-point Energies -931.243671 Eh
Sum of electronic and thermal Energies -931.225905 Eh
Sum of electronic and thermal Enthalpies -931.224960 Eh
Sum of electronic and thermal Free Energies -931.292004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7773 -2.4888 -0.1536 2.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5441 -91.8597 -91.5283 13.2786 0.0545 -0.4861

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