GENERAL INFO

Title: Propane
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248614
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mason, Alex
Formula: C3H8
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -119.180682300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0767 0.0000 0.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.3950 -22.0771 -21.6522 -0.0007 0.0001 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -119.180682300 Eh
Zero-point correction 0.102988 Eh
Thermal correction to Energy 0.107523 Eh
Thermal correction to Enthalpy 0.108467 Eh
Thermal correction to Gibbs Free Energy 0.077320 Eh
Sum of electronic and zero-point Energies -119.077694 Eh
Sum of electronic and thermal Energies -119.073159 Eh
Sum of electronic and thermal Enthalpies -119.072215 Eh
Sum of electronic and thermal Free Energies -119.103362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0767 0.0000 0.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.3950 -22.0770 -21.6522 -0.0007 0.0001 -0.0000

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