GENERAL INFO

Title: 000256273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O3
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: -990.017382658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9258 -1.1420 2.3632 4.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6267 -130.7614 -124.4879 -5.3639 10.7869 8.3100

JOB |

Energies

Energy Value Units
SCF Done: -990.017358738 Eh
Zero-point correction 0.267853 Eh
Thermal correction to Energy 0.287810 Eh
Thermal correction to Enthalpy 0.288754 Eh
Thermal correction to Gibbs Free Energy 0.216595 Eh
Sum of electronic and zero-point Energies -989.749505 Eh
Sum of electronic and thermal Energies -989.729549 Eh
Sum of electronic and thermal Enthalpies -989.728604 Eh
Sum of electronic and thermal Free Energies -989.800763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0152 -1.2798 2.1315 4.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9253 -118.8818 -134.5246 5.7940 -10.5712 -0.5080

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