GENERAL INFO

Title: 000021843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14042
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: -210.990946994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9292 -0.0443 1.6023 1.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0041 -31.6125 -30.4508 -0.0418 0.6227 -0.0353

JOB |

Energies

Energy Value Units
SCF Done: -210.990944443 Eh
Zero-point correction 0.099555 Eh
Thermal correction to Energy 0.105074 Eh
Thermal correction to Enthalpy 0.106018 Eh
Thermal correction to Gibbs Free Energy 0.070843 Eh
Sum of electronic and zero-point Energies -210.891390 Eh
Sum of electronic and thermal Energies -210.885871 Eh
Sum of electronic and thermal Enthalpies -210.884927 Eh
Sum of electronic and thermal Free Energies -210.920101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9017 -0.0043 1.6185 1.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9852 -31.6137 -30.5483 0.0006 0.6049 -0.0127

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