GENERAL INFO

Title: 000135303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -763.504695927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8074 -2.6427 -0.0971 3.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3814 -90.9877 -118.5186 -0.2808 -0.1673 1.0514

JOB |

Energies

Energy Value Units
SCF Done: -763.504702221 Eh
Zero-point correction 0.241267 Eh
Thermal correction to Energy 0.254816 Eh
Thermal correction to Enthalpy 0.255760 Eh
Thermal correction to Gibbs Free Energy 0.200244 Eh
Sum of electronic and zero-point Energies -763.263435 Eh
Sum of electronic and thermal Energies -763.249887 Eh
Sum of electronic and thermal Enthalpies -763.248942 Eh
Sum of electronic and thermal Free Energies -763.304458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8120 2.6412 0.0052 3.2030

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3326 -91.0227 -118.5598 0.2786 -0.0274 -0.0286

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