GENERAL INFO

Title: 000293122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14N2O
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: -1030.13649659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5627 6.7971 0.1484 6.8219

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3689 -140.9760 -151.6776 -3.9639 -0.8100 1.7769

JOB |

Energies

Energy Value Units
SCF Done: -1030.13648008 Eh
Zero-point correction 0.297206 Eh
Thermal correction to Energy 0.315511 Eh
Thermal correction to Enthalpy 0.316455 Eh
Thermal correction to Gibbs Free Energy 0.250084 Eh
Sum of electronic and zero-point Energies -1029.839274 Eh
Sum of electronic and thermal Energies -1029.820969 Eh
Sum of electronic and thermal Enthalpies -1029.820025 Eh
Sum of electronic and thermal Free Energies -1029.886396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6652 6.7658 0.5637 6.8217

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4698 -140.4289 -151.9640 4.2778 -0.7889 -0.9560

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