GENERAL INFO

Title: 000079084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -211.029501438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5258 2.1487 0.4923 4.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5709 -30.5690 -30.3647 3.1378 0.9547 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -211.029504040 Eh
Zero-point correction 0.100813 Eh
Thermal correction to Energy 0.106846 Eh
Thermal correction to Enthalpy 0.107790 Eh
Thermal correction to Gibbs Free Energy 0.071738 Eh
Sum of electronic and zero-point Energies -210.928691 Eh
Sum of electronic and thermal Energies -210.922658 Eh
Sum of electronic and thermal Enthalpies -210.921714 Eh
Sum of electronic and thermal Free Energies -210.957766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3006 2.4759 0.5147 4.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1058 -31.4558 -30.3621 4.4313 1.0829 -0.1205

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