GENERAL INFO

Title: 000264354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2O3
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: -988.872798036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7435 -1.1885 2.8270 4.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4715 -129.8762 -129.9342 2.3309 -7.7209 8.2757

JOB |

Energies

Energy Value Units
SCF Done: -988.872804572 Eh
Zero-point correction 0.252665 Eh
Thermal correction to Energy 0.268734 Eh
Thermal correction to Enthalpy 0.269678 Eh
Thermal correction to Gibbs Free Energy 0.208222 Eh
Sum of electronic and zero-point Energies -988.620139 Eh
Sum of electronic and thermal Energies -988.604071 Eh
Sum of electronic and thermal Enthalpies -988.603127 Eh
Sum of electronic and thermal Free Energies -988.664583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7588 -1.0812 -2.8547 4.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2985 -129.3476 -130.6168 -1.8982 -7.6395 -8.3199

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