GENERAL INFO

Title: 000081153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 4 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: -1291.27979182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9141 -1.8743 1.1742 4.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4171 -166.6636 -162.2262 -14.9633 2.9665 4.8389

JOB |

Energies

Energy Value Units
SCF Done: -1291.27978185 Eh
Zero-point correction 0.352517 Eh
Thermal correction to Energy 0.376481 Eh
Thermal correction to Enthalpy 0.377425 Eh
Thermal correction to Gibbs Free Energy 0.297991 Eh
Sum of electronic and zero-point Energies -1290.927265 Eh
Sum of electronic and thermal Energies -1290.903301 Eh
Sum of electronic and thermal Enthalpies -1290.902357 Eh
Sum of electronic and thermal Free Energies -1290.981791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9345 2.0298 0.7836 4.4961

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8559 -168.2461 -160.6826 -14.6507 0.3870 -3.8688

Report data Creative Commons License
This HTML file Creative Commons License