GENERAL INFO

Title: 000279762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N
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: -478.620105449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2241 0.8129 0.0509 6.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6555 -59.5184 -76.0146 5.0109 0.2524 0.6650

JOB |

Energies

Energy Value Units
SCF Done: -478.620105551 Eh
Zero-point correction 0.162785 Eh
Thermal correction to Energy 0.173502 Eh
Thermal correction to Enthalpy 0.174446 Eh
Thermal correction to Gibbs Free Energy 0.125280 Eh
Sum of electronic and zero-point Energies -478.457320 Eh
Sum of electronic and thermal Energies -478.446604 Eh
Sum of electronic and thermal Enthalpies -478.445660 Eh
Sum of electronic and thermal Free Energies -478.494825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2297 0.7705 0.0010 6.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2783 -59.4273 -76.0414 4.7856 0.0144 0.0008

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