GENERAL INFO

Title: 000051559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32264
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: -763.408102825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8241 3.5402 0.5230 6.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0008 -111.2395 -118.1942 -16.4538 -0.9215 6.6893

JOB |

Energies

Energy Value Units
SCF Done: -763.408092598 Eh
Zero-point correction 0.235499 Eh
Thermal correction to Energy 0.251859 Eh
Thermal correction to Enthalpy 0.252803 Eh
Thermal correction to Gibbs Free Energy 0.188959 Eh
Sum of electronic and zero-point Energies -763.172593 Eh
Sum of electronic and thermal Energies -763.156234 Eh
Sum of electronic and thermal Enthalpies -763.155290 Eh
Sum of electronic and thermal Free Energies -763.219134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5434 3.8026 -0.9884 6.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6772 -107.3799 -119.1053 -16.7658 -3.2940 -0.0250

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