GENERAL INFO

Title: 000275913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N
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: -363.226060261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9039 1.8212 0.0000 3.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6919 -48.0552 -55.1491 6.8548 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -363.226068211 Eh
Zero-point correction 0.124421 Eh
Thermal correction to Energy 0.131825 Eh
Thermal correction to Enthalpy 0.132769 Eh
Thermal correction to Gibbs Free Energy 0.092265 Eh
Sum of electronic and zero-point Energies -363.101648 Eh
Sum of electronic and thermal Energies -363.094244 Eh
Sum of electronic and thermal Enthalpies -363.093299 Eh
Sum of electronic and thermal Free Energies -363.133803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8495 1.9052 0.0000 3.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2658 -48.5404 -55.1490 7.0317 0.0000 0.0000

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