GENERAL INFO

Title: 000137751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -118.942055262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0558 0.0000 0.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6846 -21.3304 -20.9632 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -118.942055262 Eh
Zero-point correction 0.101738 Eh
Thermal correction to Energy 0.106354 Eh
Thermal correction to Enthalpy 0.107298 Eh
Thermal correction to Gibbs Free Energy 0.075952 Eh
Sum of electronic and zero-point Energies -118.840317 Eh
Sum of electronic and thermal Energies -118.835701 Eh
Sum of electronic and thermal Enthalpies -118.834757 Eh
Sum of electronic and thermal Free Energies -118.866103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0558 0.0000 0.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6846 -21.3282 -20.9632 0.0000 0.0000 0.0000

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