GENERAL INFO

Title: 000297012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15N3O6
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: -1384.96627437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4709 -5.7645 0.0003 6.7288

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6949 -194.2137 -152.0310 -14.9580 -0.0079 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1384.96627425 Eh
Zero-point correction 0.318579 Eh
Thermal correction to Energy 0.341889 Eh
Thermal correction to Enthalpy 0.342833 Eh
Thermal correction to Gibbs Free Energy 0.261530 Eh
Sum of electronic and zero-point Energies -1384.647696 Eh
Sum of electronic and thermal Energies -1384.624385 Eh
Sum of electronic and thermal Enthalpies -1384.623441 Eh
Sum of electronic and thermal Free Energies -1384.704744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4732 -5.7631 -0.0003 6.7288

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6323 -193.6392 -152.0310 14.7517 -0.0081 0.0016

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