GENERAL INFO

Title: 000007852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5782
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: -174.215767912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8436 -1.1942 0.0005 1.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.8681 -26.8290 -24.9881 -3.6794 0.0013 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -174.215748475 Eh
Zero-point correction 0.118630 Eh
Thermal correction to Energy 0.124520 Eh
Thermal correction to Enthalpy 0.125464 Eh
Thermal correction to Gibbs Free Energy 0.090543 Eh
Sum of electronic and zero-point Energies -174.097119 Eh
Sum of electronic and thermal Energies -174.091228 Eh
Sum of electronic and thermal Enthalpies -174.090284 Eh
Sum of electronic and thermal Free Energies -174.125206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7879 1.2317 -0.0008 1.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5750 -27.2598 -24.9881 3.9176 -0.0024 0.0006

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