GENERAL INFO

Title: 000057330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 1 O 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: -973.826668249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2328 -3.7701 0.2520 4.9727

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5020 -125.9408 -139.7867 -14.9909 -1.0164 2.8946

JOB |

Energies

Energy Value Units
SCF Done: -973.826658762 Eh
Zero-point correction 0.274010 Eh
Thermal correction to Energy 0.290367 Eh
Thermal correction to Enthalpy 0.291311 Eh
Thermal correction to Gibbs Free Energy 0.230504 Eh
Sum of electronic and zero-point Energies -973.552649 Eh
Sum of electronic and thermal Energies -973.536292 Eh
Sum of electronic and thermal Enthalpies -973.535348 Eh
Sum of electronic and thermal Free Energies -973.596155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2971 -3.7140 -0.2548 4.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7938 -124.8468 -139.7702 14.7253 -1.0630 -2.9730

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