GENERAL INFO

Title: 000047830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 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: -1222.05473893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8408 -2.1891 3.6842 5.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1236 -148.4026 -166.6812 2.0067 15.6266 -3.0054

JOB |

Energies

Energy Value Units
SCF Done: -1222.05473779 Eh
Zero-point correction 0.375410 Eh
Thermal correction to Energy 0.399536 Eh
Thermal correction to Enthalpy 0.400481 Eh
Thermal correction to Gibbs Free Energy 0.317467 Eh
Sum of electronic and zero-point Energies -1221.679328 Eh
Sum of electronic and thermal Energies -1221.655201 Eh
Sum of electronic and thermal Enthalpies -1221.654257 Eh
Sum of electronic and thermal Free Energies -1221.737271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7073 -2.9521 3.2648 5.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0006 -147.8868 -167.5361 0.8933 14.6407 -0.8868

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