GENERAL INFO

Title: 000075500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 13 N 3 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: -1234.48600930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 -0.0027 2.7809 2.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.7548 -207.7236 -148.5439 0.1864 -0.1370 -0.0142

JOB |

Energies

Energy Value Units
SCF Done: -1234.48604404 Eh
Zero-point correction 0.293051 Eh
Thermal correction to Energy 0.315045 Eh
Thermal correction to Enthalpy 0.315989 Eh
Thermal correction to Gibbs Free Energy 0.237417 Eh
Sum of electronic and zero-point Energies -1234.192993 Eh
Sum of electronic and thermal Energies -1234.170999 Eh
Sum of electronic and thermal Enthalpies -1234.170055 Eh
Sum of electronic and thermal Free Energies -1234.248627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0074 -0.0002 2.7810 2.7810

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9252 -207.5554 -148.6133 -0.0259 -0.0963 -0.0052

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