GENERAL INFO

Title: 000020750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -249.092995956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8459 2.1123 0.1419 4.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1260 -36.5533 -34.3180 -6.0305 0.6518 1.0345

JOB |

Energies

Energy Value Units
SCF Done: -249.092991283 Eh
Zero-point correction 0.104957 Eh
Thermal correction to Energy 0.112015 Eh
Thermal correction to Enthalpy 0.112959 Eh
Thermal correction to Gibbs Free Energy 0.073847 Eh
Sum of electronic and zero-point Energies -248.988035 Eh
Sum of electronic and thermal Energies -248.980976 Eh
Sum of electronic and thermal Enthalpies -248.980032 Eh
Sum of electronic and thermal Free Energies -249.019144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7475 2.2651 0.3147 4.3901

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7421 -36.7126 -34.8470 6.5925 1.9794 -1.5871

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