GENERAL INFO

Title: 000006363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 N 1
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: -174.218894977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1963 -0.3583 -0.5347 1.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2993 -27.3824 -25.5413 3.0324 0.8428 -1.3789

JOB |

Energies

Energy Value Units
SCF Done: -174.218903650 Eh
Zero-point correction 0.118150 Eh
Thermal correction to Energy 0.123936 Eh
Thermal correction to Enthalpy 0.124880 Eh
Thermal correction to Gibbs Free Energy 0.090473 Eh
Sum of electronic and zero-point Energies -174.100753 Eh
Sum of electronic and thermal Energies -174.094968 Eh
Sum of electronic and thermal Enthalpies -174.094024 Eh
Sum of electronic and thermal Free Energies -174.128430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1212 -0.5159 0.5677 1.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4508 -28.2307 -25.6785 -3.0368 0.7938 1.6371

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