GENERAL INFO

Title: 000142304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76496
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: -173.012353757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4280 2.2404 -0.0022 2.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.7689 -28.1419 -26.0126 -2.9361 0.0002 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -173.012353940 Eh
Zero-point correction 0.094528 Eh
Thermal correction to Energy 0.099936 Eh
Thermal correction to Enthalpy 0.100880 Eh
Thermal correction to Gibbs Free Energy 0.066627 Eh
Sum of electronic and zero-point Energies -172.917826 Eh
Sum of electronic and thermal Energies -172.912418 Eh
Sum of electronic and thermal Enthalpies -172.911474 Eh
Sum of electronic and thermal Free Energies -172.945727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4232 -2.2434 0.0014 2.6567

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.8215 -28.4547 -26.0126 3.0733 0.0008 -0.0010

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