GENERAL INFO

Title: 000288921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12N2O3
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: -1026.88532230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3600 -0.5022 0.0727 4.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3697 -128.0193 -135.2556 4.3310 -0.5532 2.7957

JOB |

Energies

Energy Value Units
SCF Done: -1026.88529764 Eh
Zero-point correction 0.255765 Eh
Thermal correction to Energy 0.274353 Eh
Thermal correction to Enthalpy 0.275297 Eh
Thermal correction to Gibbs Free Energy 0.205265 Eh
Sum of electronic and zero-point Energies -1026.629533 Eh
Sum of electronic and thermal Energies -1026.610945 Eh
Sum of electronic and thermal Enthalpies -1026.610000 Eh
Sum of electronic and thermal Free Energies -1026.680033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3874 -0.0300 0.1454 4.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8489 -128.7677 -135.6167 6.3946 -5.2131 -2.3285

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