GENERAL INFO

Title: 000010422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7604
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: -172.980088476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6294 0.0001 1.4534 1.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.5068 -24.8839 -25.6883 -0.0001 -2.6522 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -172.980088956 Eh
Zero-point correction 0.097595 Eh
Thermal correction to Energy 0.101751 Eh
Thermal correction to Enthalpy 0.102696 Eh
Thermal correction to Gibbs Free Energy 0.071385 Eh
Sum of electronic and zero-point Energies -172.882494 Eh
Sum of electronic and thermal Energies -172.878337 Eh
Sum of electronic and thermal Enthalpies -172.877393 Eh
Sum of electronic and thermal Free Energies -172.908704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5083 1.5000 1.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.8838 -25.0744 -26.2572 0.0000 0.0000 -2.6238

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