GENERAL INFO

Title: 000292351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O4
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: -987.905536996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3599 -1.7633 -1.6818 8.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1603 -129.6226 -126.7470 -19.2725 -8.9293 -4.7476

JOB |

Energies

Energy Value Units
SCF Done: -987.905533112 Eh
Zero-point correction 0.243324 Eh
Thermal correction to Energy 0.261178 Eh
Thermal correction to Enthalpy 0.262123 Eh
Thermal correction to Gibbs Free Energy 0.194403 Eh
Sum of electronic and zero-point Energies -987.662209 Eh
Sum of electronic and thermal Energies -987.644355 Eh
Sum of electronic and thermal Enthalpies -987.643411 Eh
Sum of electronic and thermal Free Energies -987.711130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4141 2.2438 -0.0078 8.7082

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7286 -132.0748 -123.5266 20.8920 -0.1465 0.2499

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