GENERAL INFO

Title: 000012322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14
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: -312.759447560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -0.0369 0.6477 0.6487

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6541 -49.5331 -50.4881 -2.7587 -0.1344 0.0826

JOB |

Energies

Energy Value Units
SCF Done: -312.759421142 Eh
Zero-point correction 0.194997 Eh
Thermal correction to Energy 0.205009 Eh
Thermal correction to Enthalpy 0.205953 Eh
Thermal correction to Gibbs Free Energy 0.159817 Eh
Sum of electronic and zero-point Energies -312.564424 Eh
Sum of electronic and thermal Energies -312.554412 Eh
Sum of electronic and thermal Enthalpies -312.553468 Eh
Sum of electronic and thermal Free Energies -312.599604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.0028 0.6486 0.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8330 -49.3475 -50.5087 -2.6184 -0.0107 -0.0041

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