GENERAL INFO

Title: 000096728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 15 N 1 O 1
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: -937.954485089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5449 1.5021 0.0009 1.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6073 -128.8150 -134.0149 -0.7146 -0.0021 0.0178

JOB |

Energies

Energy Value Units
SCF Done: -937.954486656 Eh
Zero-point correction 0.294734 Eh
Thermal correction to Energy 0.311826 Eh
Thermal correction to Enthalpy 0.312770 Eh
Thermal correction to Gibbs Free Energy 0.247546 Eh
Sum of electronic and zero-point Energies -937.659753 Eh
Sum of electronic and thermal Energies -937.642661 Eh
Sum of electronic and thermal Enthalpies -937.641717 Eh
Sum of electronic and thermal Free Energies -937.706941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5525 -1.4993 0.0006 1.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6274 -128.9008 -134.0151 0.8959 0.0015 0.0128

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