GENERAL INFO

Title: 000288388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O3
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: -913.987982646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6896 -3.7636 1.6661 4.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1214 -127.5579 -120.3044 7.9769 -9.3425 9.7781

JOB |

Energies

Energy Value Units
SCF Done: -913.987930310 Eh
Zero-point correction 0.259514 Eh
Thermal correction to Energy 0.277453 Eh
Thermal correction to Enthalpy 0.278397 Eh
Thermal correction to Gibbs Free Energy 0.211609 Eh
Sum of electronic and zero-point Energies -913.728417 Eh
Sum of electronic and thermal Energies -913.710477 Eh
Sum of electronic and thermal Enthalpies -913.709533 Eh
Sum of electronic and thermal Free Energies -913.776321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7605 -3.8732 -1.3536 4.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9291 -128.9284 -118.5329 -10.1822 -9.5352 -8.8267

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