GENERAL INFO

Title: 000023350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -287.017801805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.0031 -1.1069 1.4938

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1095 -38.2455 -43.7434 0.0000 0.0000 -1.7818

JOB |

Energies

Energy Value Units
SCF Done: -287.017800086 Eh
Zero-point correction 0.107976 Eh
Thermal correction to Energy 0.116332 Eh
Thermal correction to Enthalpy 0.117276 Eh
Thermal correction to Gibbs Free Energy 0.074998 Eh
Sum of electronic and zero-point Energies -286.909824 Eh
Sum of electronic and thermal Energies -286.901468 Eh
Sum of electronic and thermal Enthalpies -286.900524 Eh
Sum of electronic and thermal Free Energies -286.942802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.9361 1.1640 1.4938

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1097 -38.1540 -43.9907 0.0000 -0.0001 -1.5304

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