GENERAL INFO

Title: 000138234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72299
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: -173.013208814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7261 -1.8652 -0.0006 2.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.9586 -21.7356 -29.3259 -1.4061 -0.0001 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -173.013229508 Eh
Zero-point correction 0.095031 Eh
Thermal correction to Energy 0.100600 Eh
Thermal correction to Enthalpy 0.101544 Eh
Thermal correction to Gibbs Free Energy 0.067540 Eh
Sum of electronic and zero-point Energies -172.918198 Eh
Sum of electronic and thermal Energies -172.912630 Eh
Sum of electronic and thermal Enthalpies -172.911686 Eh
Sum of electronic and thermal Free Energies -172.945690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5446 1.9261 -0.0006 2.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7195 -22.1258 -29.3263 -1.5819 0.0003 -0.0013

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