GENERAL INFO

Title: 000200946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -649.339718946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6889 2.6646 0.8860 2.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3451 -81.8894 -99.4118 -1.2284 -0.1710 0.7417

JOB |

Energies

Energy Value Units
SCF Done: -649.339719436 Eh
Zero-point correction 0.222795 Eh
Thermal correction to Energy 0.235310 Eh
Thermal correction to Enthalpy 0.236254 Eh
Thermal correction to Gibbs Free Energy 0.183436 Eh
Sum of electronic and zero-point Energies -649.116925 Eh
Sum of electronic and thermal Energies -649.104410 Eh
Sum of electronic and thermal Enthalpies -649.103465 Eh
Sum of electronic and thermal Free Energies -649.156283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6516 -2.6627 0.9191 2.8913

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3266 -81.8487 -99.4303 -1.2207 0.3004 -0.9315

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