GENERAL INFO

Title: 000079855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 14 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: -1255.62258322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0010 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9703 -180.2219 -162.4587 30.8609 0.9554 -0.4766

JOB |

Energies

Energy Value Units
SCF Done: -1255.62257606 Eh
Zero-point correction 0.307646 Eh
Thermal correction to Energy 0.330210 Eh
Thermal correction to Enthalpy 0.331154 Eh
Thermal correction to Gibbs Free Energy 0.254738 Eh
Sum of electronic and zero-point Energies -1255.314931 Eh
Sum of electronic and thermal Energies -1255.292366 Eh
Sum of electronic and thermal Enthalpies -1255.291422 Eh
Sum of electronic and thermal Free Energies -1255.367838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0010 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7108 -179.4938 -162.4460 -31.9317 0.0714 0.0194

Report data Creative Commons License
This HTML file Creative Commons License