GENERAL INFO

Title: 000144069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77486
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: -173.000053951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1640 1.6491 0.5199 1.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.4928 -26.7182 -26.0531 0.3425 -0.0379 -0.3558

JOB |

Energies

Energy Value Units
SCF Done: -173.000054192 Eh
Zero-point correction 0.094136 Eh
Thermal correction to Energy 0.099523 Eh
Thermal correction to Enthalpy 0.100467 Eh
Thermal correction to Gibbs Free Energy 0.066818 Eh
Sum of electronic and zero-point Energies -172.905918 Eh
Sum of electronic and thermal Energies -172.900532 Eh
Sum of electronic and thermal Enthalpies -172.899587 Eh
Sum of electronic and thermal Free Energies -172.933236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1356 1.7316 0.0037 1.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.4781 -27.0518 -25.9139 -0.2291 0.0018 0.0020

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