GENERAL INFO

Title: 000066489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 12 N 2 O 3
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: -1141.24852558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3639 -1.8513 0.0048 2.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6839 -134.4112 -153.8460 -6.9299 0.0003 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -1141.24852888 Eh
Zero-point correction 0.278704 Eh
Thermal correction to Energy 0.297212 Eh
Thermal correction to Enthalpy 0.298156 Eh
Thermal correction to Gibbs Free Energy 0.232673 Eh
Sum of electronic and zero-point Energies -1140.969825 Eh
Sum of electronic and thermal Energies -1140.951317 Eh
Sum of electronic and thermal Enthalpies -1140.950373 Eh
Sum of electronic and thermal Free Energies -1141.015856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3514 -1.8605 0.0048 2.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5911 -134.3888 -153.8461 -6.8758 0.0004 0.0046

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