GENERAL INFO

Title: 000250405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O4
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: -1184.25648340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5185 -3.5449 4.9179 6.2497

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3350 -162.7513 -140.0465 -1.2526 -1.1710 14.6641

JOB |

Energies

Energy Value Units
SCF Done: -1184.25639838 Eh
Zero-point correction 0.383686 Eh
Thermal correction to Energy 0.408724 Eh
Thermal correction to Enthalpy 0.409668 Eh
Thermal correction to Gibbs Free Energy 0.324112 Eh
Sum of electronic and zero-point Energies -1183.872712 Eh
Sum of electronic and thermal Energies -1183.847674 Eh
Sum of electronic and thermal Enthalpies -1183.846730 Eh
Sum of electronic and thermal Free Energies -1183.932286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1703 2.0641 -5.8968 6.2499

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8982 -144.4019 -157.7076 0.3187 -15.0930 9.9573

Report data Creative Commons License
This HTML file Creative Commons License