GENERAL INFO

Title: 000020616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -516.733665528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1111 1.4524 -0.0017 3.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9320 -63.9255 -82.9393 -1.9340 0.0079 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -516.733645793 Eh
Zero-point correction 0.173222 Eh
Thermal correction to Energy 0.182600 Eh
Thermal correction to Enthalpy 0.183544 Eh
Thermal correction to Gibbs Free Energy 0.139151 Eh
Sum of electronic and zero-point Energies -516.560424 Eh
Sum of electronic and thermal Energies -516.551046 Eh
Sum of electronic and thermal Enthalpies -516.550102 Eh
Sum of electronic and thermal Free Energies -516.594494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1814 1.2914 0.0017 3.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1868 -64.1559 -82.9387 1.3631 0.0077 0.0027

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