GENERAL INFO

Title: 000141630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73208
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: -287.107513794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5431 0.3805 0.1126 4.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7247 -38.8921 -39.9348 1.8964 0.2254 -0.0410

JOB |

Energies

Energy Value Units
SCF Done: -287.107504532 Eh
Zero-point correction 0.112901 Eh
Thermal correction to Energy 0.119094 Eh
Thermal correction to Enthalpy 0.120038 Eh
Thermal correction to Gibbs Free Energy 0.083009 Eh
Sum of electronic and zero-point Energies -286.994603 Eh
Sum of electronic and thermal Energies -286.988410 Eh
Sum of electronic and thermal Enthalpies -286.987466 Eh
Sum of electronic and thermal Free Energies -287.024496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5195 0.5137 -0.3285 4.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0432 -39.0152 -39.9804 -2.2931 0.9434 0.0232

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