GENERAL INFO

Title: 000124422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 12 O 3
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: -1616.69045232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6240 1.6472 3.0607 9.2981

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7124 -185.0677 -189.3915 31.9730 -22.6368 7.6202

JOB |

Energies

Energy Value Units
SCF Done: -1616.69041611 Eh
Zero-point correction 0.404464 Eh
Thermal correction to Energy 0.434229 Eh
Thermal correction to Enthalpy 0.435173 Eh
Thermal correction to Gibbs Free Energy 0.337070 Eh
Sum of electronic and zero-point Energies -1616.285952 Eh
Sum of electronic and thermal Energies -1616.256188 Eh
Sum of electronic and thermal Enthalpies -1616.255243 Eh
Sum of electronic and thermal Free Energies -1616.353346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6235 -1.3325 3.2125 9.2984

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.5694 -186.7522 -188.1349 34.0236 19.4610 -8.0488

Report data Creative Commons License
This HTML file Creative Commons License