GENERAL INFO

Title: 000039684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 2 O 4
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: -1025.93551440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1263 9.3102 -1.3994 10.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7735 -138.6454 -123.3444 18.1762 -2.3093 -3.5555

JOB |

Energies

Energy Value Units
SCF Done: -1025.93550841 Eh
Zero-point correction 0.249308 Eh
Thermal correction to Energy 0.267098 Eh
Thermal correction to Enthalpy 0.268042 Eh
Thermal correction to Gibbs Free Energy 0.200735 Eh
Sum of electronic and zero-point Energies -1025.686200 Eh
Sum of electronic and thermal Energies -1025.668410 Eh
Sum of electronic and thermal Enthalpies -1025.667466 Eh
Sum of electronic and thermal Free Energies -1025.734774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4503 -9.6830 0.0305 10.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4969 -139.5053 -124.5994 16.9799 0.2295 6.5638

Report data Creative Commons License
This HTML file Creative Commons License