GENERAL INFO

Title: 000277717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N2O4
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: -1064.00122040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7334 4.9089 -0.1428 5.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5275 -138.4406 -141.3725 -23.1692 -4.4696 -7.0315

JOB |

Energies

Energy Value Units
SCF Done: -1064.00126378 Eh
Zero-point correction 0.254136 Eh
Thermal correction to Energy 0.273042 Eh
Thermal correction to Enthalpy 0.273986 Eh
Thermal correction to Gibbs Free Energy 0.203912 Eh
Sum of electronic and zero-point Energies -1063.747128 Eh
Sum of electronic and thermal Energies -1063.728222 Eh
Sum of electronic and thermal Enthalpies -1063.727278 Eh
Sum of electronic and thermal Free Energies -1063.797352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3792 -4.9749 -1.0876 5.6208

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4419 -137.0866 -138.7117 -25.8146 0.5453 6.9685

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