GENERAL INFO

Title: 000011657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8
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: -156.958414329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1663 0.0000 0.0820 0.1855

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6754 -26.7820 -25.0196 0.0001 0.8164 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -156.958403057 Eh
Zero-point correction 0.107549 Eh
Thermal correction to Energy 0.112280 Eh
Thermal correction to Enthalpy 0.113224 Eh
Thermal correction to Gibbs Free Energy 0.080920 Eh
Sum of electronic and zero-point Energies -156.850854 Eh
Sum of electronic and thermal Energies -156.846123 Eh
Sum of electronic and thermal Enthalpies -156.845179 Eh
Sum of electronic and thermal Free Energies -156.877483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1629 0.0000 0.0886 0.1855

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6215 -26.7819 -25.0845 0.0000 -0.8810 0.0000

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