GENERAL INFO

Title: 000062695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44194
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: -156.974009379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3468 -24.8332 -27.9856 0.3221 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -156.974013672 Eh
Zero-point correction 0.105972 Eh
Thermal correction to Energy 0.111547 Eh
Thermal correction to Enthalpy 0.112491 Eh
Thermal correction to Gibbs Free Energy 0.078437 Eh
Sum of electronic and zero-point Energies -156.868041 Eh
Sum of electronic and thermal Energies -156.862467 Eh
Sum of electronic and thermal Enthalpies -156.861522 Eh
Sum of electronic and thermal Free Energies -156.895577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3552 -24.8248 -27.9856 0.3283 0.0000 0.0000

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