GENERAL INFO

Title: 000260707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N
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: -288.338964248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4791 -1.1338 0.1553 4.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8910 -40.9311 -41.3000 -1.8927 0.9941 0.8711

JOB |

Energies

Energy Value Units
SCF Done: -288.338974670 Eh
Zero-point correction 0.133218 Eh
Thermal correction to Energy 0.141081 Eh
Thermal correction to Enthalpy 0.142025 Eh
Thermal correction to Gibbs Free Energy 0.101671 Eh
Sum of electronic and zero-point Energies -288.205757 Eh
Sum of electronic and thermal Energies -288.197894 Eh
Sum of electronic and thermal Enthalpies -288.196950 Eh
Sum of electronic and thermal Free Energies -288.237304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4759 -1.0899 0.3882 4.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1996 -40.7264 -41.5247 -1.7421 1.6935 0.8964

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