GENERAL INFO

Title: 000001146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1087
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: -174.197811853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0003 -0.9409 0.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6247 -25.6245 -29.4252 0.0003 -0.0008 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -174.197834162 Eh
Zero-point correction 0.117459 Eh
Thermal correction to Energy 0.123110 Eh
Thermal correction to Enthalpy 0.124054 Eh
Thermal correction to Gibbs Free Energy 0.089908 Eh
Sum of electronic and zero-point Energies -174.080376 Eh
Sum of electronic and thermal Energies -174.074724 Eh
Sum of electronic and thermal Enthalpies -174.073780 Eh
Sum of electronic and thermal Free Energies -174.107926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0001 0.9408 0.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6244 -25.6245 -29.5382 0.0004 -0.0003 -0.0009

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