GENERAL INFO

Title: 000240708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14N2O
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: -953.949621837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5486 -3.6838 1.6343 4.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7966 -137.3988 -129.6460 -9.9612 -2.5288 2.0924

JOB |

Energies

Energy Value Units
SCF Done: -953.949637021 Eh
Zero-point correction 0.282644 Eh
Thermal correction to Energy 0.300101 Eh
Thermal correction to Enthalpy 0.301045 Eh
Thermal correction to Gibbs Free Energy 0.236027 Eh
Sum of electronic and zero-point Energies -953.666993 Eh
Sum of electronic and thermal Energies -953.649536 Eh
Sum of electronic and thermal Enthalpies -953.648592 Eh
Sum of electronic and thermal Free Energies -953.713610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6260 -4.0026 0.3578 4.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6313 -137.5336 -129.5362 -9.0223 -4.7617 -1.2846

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