GENERAL INFO

Title: 000227269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NO4
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: -1048.02199437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5768 0.4262 0.4704 1.6998

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0549 -132.7675 -131.0389 -2.5250 7.7120 3.0934

JOB |

Energies

Energy Value Units
SCF Done: -1048.02204119 Eh
Zero-point correction 0.265448 Eh
Thermal correction to Energy 0.284766 Eh
Thermal correction to Enthalpy 0.285710 Eh
Thermal correction to Gibbs Free Energy 0.213631 Eh
Sum of electronic and zero-point Energies -1047.756593 Eh
Sum of electronic and thermal Energies -1047.737275 Eh
Sum of electronic and thermal Enthalpies -1047.736331 Eh
Sum of electronic and thermal Free Energies -1047.808410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5670 0.3426 0.5622 1.6997

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6127 -132.6949 -130.6425 -9.1803 -0.1717 3.0005

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