GENERAL INFO

Title: 000280255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O4
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: -1263.85140054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5399 3.3373 -0.4479 6.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9686 -162.1166 -156.3290 1.6192 -4.3416 -4.4120

JOB |

Energies

Energy Value Units
SCF Done: -1263.85134947 Eh
Zero-point correction 0.460769 Eh
Thermal correction to Energy 0.488603 Eh
Thermal correction to Enthalpy 0.489547 Eh
Thermal correction to Gibbs Free Energy 0.402889 Eh
Sum of electronic and zero-point Energies -1263.390580 Eh
Sum of electronic and thermal Energies -1263.362746 Eh
Sum of electronic and thermal Enthalpies -1263.361802 Eh
Sum of electronic and thermal Free Energies -1263.448460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4359 3.5113 -0.3877 6.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0510 -162.3744 -156.1242 2.4557 -4.7507 -4.7842

Report data Creative Commons License
This HTML file Creative Commons License