GENERAL INFO

Title: 000012219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6547
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: -174.207287928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0662 0.3964 1.0356 1.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7744 -27.0047 -27.2947 0.1905 -0.4092 -2.0738

JOB |

Energies

Energy Value Units
SCF Done: -174.207286020 Eh
Zero-point correction 0.118280 Eh
Thermal correction to Energy 0.124080 Eh
Thermal correction to Enthalpy 0.125025 Eh
Thermal correction to Gibbs Free Energy 0.090256 Eh
Sum of electronic and zero-point Energies -174.089006 Eh
Sum of electronic and thermal Energies -174.083206 Eh
Sum of electronic and thermal Enthalpies -174.082261 Eh
Sum of electronic and thermal Free Energies -174.117030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0758 0.2638 1.0764 1.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7791 -26.5047 -27.8733 0.2634 -0.3372 -2.0158

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