GENERAL INFO

Title: 000139852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74135
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: -287.096370976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9267 2.3058 -0.0651 3.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7573 -40.0951 -41.2723 7.7569 -0.2914 0.0128

JOB |

Energies

Energy Value Units
SCF Done: -287.096371828 Eh
Zero-point correction 0.109969 Eh
Thermal correction to Energy 0.117933 Eh
Thermal correction to Enthalpy 0.118877 Eh
Thermal correction to Gibbs Free Energy 0.077351 Eh
Sum of electronic and zero-point Energies -286.986403 Eh
Sum of electronic and thermal Energies -286.978439 Eh
Sum of electronic and thermal Enthalpies -286.977495 Eh
Sum of electronic and thermal Free Energies -287.019021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8845 2.3593 -0.0026 3.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5235 -40.6285 -41.2705 -8.2476 -0.0150 0.0039

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