GENERAL INFO

Title: 000070840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 2
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: -687.368628290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7419 -0.5940 0.0332 2.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4127 -86.3209 -106.5165 4.4619 -0.0210 -1.2867

JOB |

Energies

Energy Value Units
SCF Done: -687.368609052 Eh
Zero-point correction 0.229057 Eh
Thermal correction to Energy 0.242194 Eh
Thermal correction to Enthalpy 0.243138 Eh
Thermal correction to Gibbs Free Energy 0.187291 Eh
Sum of electronic and zero-point Energies -687.139552 Eh
Sum of electronic and thermal Energies -687.126415 Eh
Sum of electronic and thermal Enthalpies -687.125471 Eh
Sum of electronic and thermal Free Energies -687.181318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7403 0.6027 -0.0020 2.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4350 -86.2734 -106.5811 -4.4283 -0.1037 -0.6177

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