GENERAL INFO

Title: 000006556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3553
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: -197.442965662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0229 -0.0064 0.1559 0.1577

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5459 -34.6883 -34.4325 0.0013 -0.0140 -0.0126

JOB |

Energies

Energy Value Units
SCF Done: -197.442960747 Eh
Zero-point correction 0.157629 Eh
Thermal correction to Energy 0.164713 Eh
Thermal correction to Enthalpy 0.165657 Eh
Thermal correction to Gibbs Free Energy 0.127637 Eh
Sum of electronic and zero-point Energies -197.285332 Eh
Sum of electronic and thermal Energies -197.278248 Eh
Sum of electronic and thermal Enthalpies -197.277303 Eh
Sum of electronic and thermal Free Energies -197.315324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0246 -0.0003 0.1557 0.1577

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5453 -34.6888 -34.4197 0.0020 0.0174 0.0013

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