GENERAL INFO

Title: 000230001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10N2O4
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: -1024.73237745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4929 2.3119 1.6578 8.0148

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0263 -124.1337 -126.8142 2.8623 2.7637 2.7316

JOB |

Energies

Energy Value Units
SCF Done: -1024.73238689 Eh
Zero-point correction 0.226056 Eh
Thermal correction to Energy 0.243534 Eh
Thermal correction to Enthalpy 0.244478 Eh
Thermal correction to Gibbs Free Energy 0.178454 Eh
Sum of electronic and zero-point Energies -1024.506330 Eh
Sum of electronic and thermal Energies -1024.488853 Eh
Sum of electronic and thermal Enthalpies -1024.487909 Eh
Sum of electronic and thermal Free Energies -1024.553933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3694 -3.1516 -0.0010 8.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4043 -122.3773 -128.4957 -3.9548 -0.0652 -0.0060

Report data Creative Commons License
This HTML file Creative Commons License