GENERAL INFO

Title: 000076587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 14 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: -1218.51935503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1559 -0.0461 -0.1204 3.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6531 -126.7721 -166.3429 3.4297 1.1942 5.9977

JOB |

Energies

Energy Value Units
SCF Done: -1218.51929851 Eh
Zero-point correction 0.311417 Eh
Thermal correction to Energy 0.332153 Eh
Thermal correction to Enthalpy 0.333097 Eh
Thermal correction to Gibbs Free Energy 0.261371 Eh
Sum of electronic and zero-point Energies -1218.207882 Eh
Sum of electronic and thermal Energies -1218.187146 Eh
Sum of electronic and thermal Enthalpies -1218.186201 Eh
Sum of electronic and thermal Free Energies -1218.257927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1250 -0.4604 0.0039 3.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6063 -125.4119 -167.2670 0.1145 -0.0052 -0.0091

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