GENERAL INFO

Title: 000012226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -171.778042437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9979 -1.1742 0.0003 4.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.5823 -23.8328 -23.8493 1.1554 -0.0035 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -171.778044884 Eh
Zero-point correction 0.072726 Eh
Thermal correction to Energy 0.077500 Eh
Thermal correction to Enthalpy 0.078444 Eh
Thermal correction to Gibbs Free Energy 0.046010 Eh
Sum of electronic and zero-point Energies -171.705319 Eh
Sum of electronic and thermal Energies -171.700545 Eh
Sum of electronic and thermal Enthalpies -171.699601 Eh
Sum of electronic and thermal Free Energies -171.732035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9261 1.3957 0.0005 4.1668

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0976 -24.0512 -23.8494 -1.9168 0.0020 0.0011

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