GENERAL INFO

Title: 000082008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52552
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: -516.714464396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2588 -1.0832 2.3729 4.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7405 -66.7367 -79.1352 4.9421 -12.7142 -3.0484

JOB |

Energies

Energy Value Units
SCF Done: -516.714429874 Eh
Zero-point correction 0.170962 Eh
Thermal correction to Energy 0.181243 Eh
Thermal correction to Enthalpy 0.182187 Eh
Thermal correction to Gibbs Free Energy 0.133781 Eh
Sum of electronic and zero-point Energies -516.543468 Eh
Sum of electronic and thermal Energies -516.533187 Eh
Sum of electronic and thermal Enthalpies -516.532242 Eh
Sum of electronic and thermal Free Energies -516.580649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3096 -1.5310 -2.0318 4.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9259 -64.6142 -80.9498 -6.7247 -10.9248 -0.9770

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