GENERAL INFO

Title: 000287143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N4O4
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: -1293.56990474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6510 -0.9656 -0.5973 1.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5746 -167.4916 -151.3709 -2.9915 19.3550 -0.1621

JOB |

Energies

Energy Value Units
SCF Done: -1293.56990008 Eh
Zero-point correction 0.393460 Eh
Thermal correction to Energy 0.420415 Eh
Thermal correction to Enthalpy 0.421359 Eh
Thermal correction to Gibbs Free Energy 0.334334 Eh
Sum of electronic and zero-point Energies -1293.176440 Eh
Sum of electronic and thermal Energies -1293.149485 Eh
Sum of electronic and thermal Enthalpies -1293.148541 Eh
Sum of electronic and thermal Free Energies -1293.235566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5886 0.6106 -0.9969 1.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8863 -146.1175 -166.9471 -24.5773 -2.1675 -0.6287

Report data Creative Commons License
This HTML file Creative Commons License