GENERAL INFO

Title: 000056438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1064.12891848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1380 3.8134 2.7395 6.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0315 -113.9475 -133.6937 -3.0032 13.8630 4.2608

JOB |

Energies

Energy Value Units
SCF Done: -1064.12886575 Eh
Zero-point correction 0.256529 Eh
Thermal correction to Energy 0.275666 Eh
Thermal correction to Enthalpy 0.276610 Eh
Thermal correction to Gibbs Free Energy 0.207709 Eh
Sum of electronic and zero-point Energies -1063.872337 Eh
Sum of electronic and thermal Energies -1063.853200 Eh
Sum of electronic and thermal Enthalpies -1063.852255 Eh
Sum of electronic and thermal Free Energies -1063.921157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9562 -4.1083 2.6466 6.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3753 -113.8174 -134.2920 -1.2635 -13.9658 -2.8149

Report data Creative Commons License
This HTML file Creative Commons License