GENERAL INFO

Title: 000026445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16949
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: -312.787976443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2047 -0.1560 0.0572 0.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9572 -49.2282 -52.5117 0.6465 0.3029 0.0665

JOB |

Energies

Energy Value Units
SCF Done: -312.787977960 Eh
Zero-point correction 0.198061 Eh
Thermal correction to Energy 0.206447 Eh
Thermal correction to Enthalpy 0.207392 Eh
Thermal correction to Gibbs Free Energy 0.166222 Eh
Sum of electronic and zero-point Energies -312.589917 Eh
Sum of electronic and thermal Energies -312.581531 Eh
Sum of electronic and thermal Enthalpies -312.580586 Eh
Sum of electronic and thermal Free Energies -312.621756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2000 -0.1622 -0.0560 0.2636

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9255 -49.2863 -52.5235 -0.7328 0.2508 0.0297

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