GENERAL INFO

Title: 000067351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -948.808568893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0002 -0.0066 0.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0070 -114.1598 -119.6316 -27.9782 -0.0044 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -948.808598061 Eh
Zero-point correction 0.217180 Eh
Thermal correction to Energy 0.232091 Eh
Thermal correction to Enthalpy 0.233035 Eh
Thermal correction to Gibbs Free Energy 0.176495 Eh
Sum of electronic and zero-point Energies -948.591418 Eh
Sum of electronic and thermal Energies -948.576508 Eh
Sum of electronic and thermal Enthalpies -948.575563 Eh
Sum of electronic and thermal Free Energies -948.632103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0002 0.0066 0.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3235 -115.8438 -119.6314 27.1276 -0.0044 0.0006

Report data Creative Commons License
This HTML file Creative Commons License