GENERAL INFO

Title: 000076279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -402.538771916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0627 3.1557 0.1284 3.7722

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5115 -61.2363 -60.9599 11.8712 -1.2916 -3.0406

JOB |

Energies

Energy Value Units
SCF Done: -402.538737372 Eh
Zero-point correction 0.151538 Eh
Thermal correction to Energy 0.160298 Eh
Thermal correction to Enthalpy 0.161242 Eh
Thermal correction to Gibbs Free Energy 0.116367 Eh
Sum of electronic and zero-point Energies -402.387200 Eh
Sum of electronic and thermal Energies -402.378439 Eh
Sum of electronic and thermal Enthalpies -402.377495 Eh
Sum of electronic and thermal Free Energies -402.422370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6859 -2.6480 0.0282 3.7719

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7147 -54.9002 -61.5106 11.2499 0.2121 0.0299

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