GENERAL INFO

Title: 000040459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 4 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: -1222.01702508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2168 -2.8398 2.2313 7.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0898 -174.6291 -151.1986 -3.6525 -7.2556 0.9016

JOB |

Energies

Energy Value Units
SCF Done: -1222.01701366 Eh
Zero-point correction 0.453748 Eh
Thermal correction to Energy 0.482665 Eh
Thermal correction to Enthalpy 0.483609 Eh
Thermal correction to Gibbs Free Energy 0.390120 Eh
Sum of electronic and zero-point Energies -1221.563266 Eh
Sum of electronic and thermal Energies -1221.534348 Eh
Sum of electronic and thermal Enthalpies -1221.533404 Eh
Sum of electronic and thermal Free Energies -1221.626893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7175 -3.6663 -2.3561 7.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3855 -175.0665 -151.5668 2.7934 -7.7387 -2.5660

Report data Creative Commons License
This HTML file Creative Commons License