GENERAL INFO

Title: 000250321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10N2O4
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: -1100.89667012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8547 1.1786 6.8733 7.2161

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4546 -138.4123 -130.3315 -14.4306 1.0897 -0.0829

JOB |

Energies

Energy Value Units
SCF Done: -1100.89667832 Eh
Zero-point correction 0.236140 Eh
Thermal correction to Energy 0.254829 Eh
Thermal correction to Enthalpy 0.255773 Eh
Thermal correction to Gibbs Free Energy 0.187223 Eh
Sum of electronic and zero-point Energies -1100.660538 Eh
Sum of electronic and thermal Energies -1100.641849 Eh
Sum of electronic and thermal Enthalpies -1100.640905 Eh
Sum of electronic and thermal Free Energies -1100.709455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3842 6.6693 2.3822 7.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3893 -128.3566 -137.6223 -0.0866 14.0659 1.1272

Report data Creative Commons License
This HTML file Creative Commons License