GENERAL INFO

Title: 000114893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 11 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: -972.630964266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4258 -0.3537 1.3874 5.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2147 -104.9661 -140.6397 5.8118 -6.2753 0.0637

JOB |

Energies

Energy Value Units
SCF Done: -972.631002485 Eh
Zero-point correction 0.250977 Eh
Thermal correction to Energy 0.266814 Eh
Thermal correction to Enthalpy 0.267758 Eh
Thermal correction to Gibbs Free Energy 0.208056 Eh
Sum of electronic and zero-point Energies -972.380025 Eh
Sum of electronic and thermal Energies -972.364189 Eh
Sum of electronic and thermal Enthalpies -972.363245 Eh
Sum of electronic and thermal Free Energies -972.422946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4806 0.0843 -1.2021 5.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3736 -104.4770 -140.0371 -4.4246 6.1055 -0.6218

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