GENERAL INFO

Title: 000027930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -953.824306958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4353 -124.3622 -144.6726 -15.5930 -0.0007 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -953.824305570 Eh
Zero-point correction 0.272535 Eh
Thermal correction to Energy 0.287939 Eh
Thermal correction to Enthalpy 0.288883 Eh
Thermal correction to Gibbs Free Energy 0.230539 Eh
Sum of electronic and zero-point Energies -953.551770 Eh
Sum of electronic and thermal Energies -953.536367 Eh
Sum of electronic and thermal Enthalpies -953.535423 Eh
Sum of electronic and thermal Free Energies -953.593767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3871 -124.4104 -144.6726 15.5606 0.0007 0.0000

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