GENERAL INFO

Title: 000014073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -172.961176555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0843 -0.0006 1.7133 1.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0105 -24.5286 -27.3733 -0.0005 1.3419 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -172.961172442 Eh
Zero-point correction 0.095162 Eh
Thermal correction to Energy 0.099781 Eh
Thermal correction to Enthalpy 0.100725 Eh
Thermal correction to Gibbs Free Energy 0.068694 Eh
Sum of electronic and zero-point Energies -172.866010 Eh
Sum of electronic and thermal Energies -172.861392 Eh
Sum of electronic and thermal Enthalpies -172.860448 Eh
Sum of electronic and thermal Free Energies -172.892478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 0.0001 1.7154 1.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.8950 -24.5285 -27.7157 -0.0002 -1.1080 0.0000

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