GENERAL INFO

Title: 000116750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89811
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: -774.580164336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7723 -1.6196 1.5687 2.3834

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1594 -68.5292 -64.1642 4.9738 -4.4521 1.2635

JOB |

Energies

Energy Value Units
SCF Done: -774.580133727 Eh
Zero-point correction 0.232490 Eh
Thermal correction to Energy 0.244569 Eh
Thermal correction to Enthalpy 0.245513 Eh
Thermal correction to Gibbs Free Energy 0.193308 Eh
Sum of electronic and zero-point Energies -774.347644 Eh
Sum of electronic and thermal Energies -774.335565 Eh
Sum of electronic and thermal Enthalpies -774.334621 Eh
Sum of electronic and thermal Free Energies -774.386826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0259 1.6471 1.3835 2.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1182 -66.9210 -63.6361 4.5268 3.4144 0.0779

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