GENERAL INFO

Title: 000065567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 N 3 O 6
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: -1384.96696593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5183 -0.7184 -2.9241 3.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.1383 -167.8481 -167.2610 -8.3175 16.6426 -2.4936

JOB |

Energies

Energy Value Units
SCF Done: -1384.96696795 Eh
Zero-point correction 0.319372 Eh
Thermal correction to Energy 0.343103 Eh
Thermal correction to Enthalpy 0.344047 Eh
Thermal correction to Gibbs Free Energy 0.265926 Eh
Sum of electronic and zero-point Energies -1384.647596 Eh
Sum of electronic and thermal Energies -1384.623865 Eh
Sum of electronic and thermal Enthalpies -1384.622921 Eh
Sum of electronic and thermal Free Energies -1384.701042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5178 0.8833 2.8788 3.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5627 -168.4187 -167.1586 8.9194 -17.4305 -1.8632

Report data Creative Commons License
This HTML file Creative Commons License