GENERAL INFO

Title: 000008003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12
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: -197.443817405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0604 -0.0001 0.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2829 -34.6253 -33.7320 0.0000 0.0000 0.0073

JOB |

Energies

Energy Value Units
SCF Done: -197.443817698 Eh
Zero-point correction 0.157700 Eh
Thermal correction to Energy 0.164940 Eh
Thermal correction to Enthalpy 0.165885 Eh
Thermal correction to Gibbs Free Energy 0.127139 Eh
Sum of electronic and zero-point Energies -197.286118 Eh
Sum of electronic and thermal Energies -197.278877 Eh
Sum of electronic and thermal Enthalpies -197.277933 Eh
Sum of electronic and thermal Free Energies -197.316678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0604 0.0005 0.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2829 -34.6236 -33.7319 0.0000 0.0000 0.0008

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