GENERAL INFO

Title: 000008255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5434
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: -156.975556804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.6929 0.0000 0.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9352 -25.5325 -28.0648 0.0003 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -156.975556804 Eh
Zero-point correction 0.106030 Eh
Thermal correction to Energy 0.111465 Eh
Thermal correction to Enthalpy 0.112409 Eh
Thermal correction to Gibbs Free Energy 0.078529 Eh
Sum of electronic and zero-point Energies -156.869526 Eh
Sum of electronic and thermal Energies -156.864092 Eh
Sum of electronic and thermal Enthalpies -156.863147 Eh
Sum of electronic and thermal Free Energies -156.897028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6929 0.0000 0.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.9352 -25.6008 -28.0649 0.0000 0.0000 -0.0001

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