GENERAL INFO

Title: 000152269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 6 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: -1369.46324459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1953 0.5939 -2.5268 4.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4731 -170.2415 -174.6464 -4.2105 -4.7083 -2.7112

JOB |

Energies

Energy Value Units
SCF Done: -1369.46325872 Eh
Zero-point correction 0.476538 Eh
Thermal correction to Energy 0.504958 Eh
Thermal correction to Enthalpy 0.505902 Eh
Thermal correction to Gibbs Free Energy 0.415524 Eh
Sum of electronic and zero-point Energies -1368.986721 Eh
Sum of electronic and thermal Energies -1368.958301 Eh
Sum of electronic and thermal Enthalpies -1368.957357 Eh
Sum of electronic and thermal Free Energies -1369.047734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1887 0.6812 2.5159 4.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1087 -170.5514 -174.6433 4.9954 -4.7600 2.5923

Report data Creative Commons License
This HTML file Creative Commons License