GENERAL INFO

Title: 000075063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 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: -956.127314346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6808 -118.3403 -149.4436 -0.1419 -0.0001 -0.0079

JOB |

Energies

Energy Value Units
SCF Done: -956.127326650 Eh
Zero-point correction 0.312467 Eh
Thermal correction to Energy 0.331173 Eh
Thermal correction to Enthalpy 0.332117 Eh
Thermal correction to Gibbs Free Energy 0.262924 Eh
Sum of electronic and zero-point Energies -955.814860 Eh
Sum of electronic and thermal Energies -955.796154 Eh
Sum of electronic and thermal Enthalpies -955.795210 Eh
Sum of electronic and thermal Free Energies -955.864403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6833 -118.3387 -149.4435 0.2145 -0.0007 0.0008

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