GENERAL INFO

Title: 000148116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 N 4 O 2
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: -1221.75215485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8258 -4.8609 0.8497 5.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1599 -160.3731 -169.4646 13.8827 22.3544 -1.1320

JOB |

Energies

Energy Value Units
SCF Done: -1221.75203842 Eh
Zero-point correction 0.442971 Eh
Thermal correction to Energy 0.468823 Eh
Thermal correction to Enthalpy 0.469767 Eh
Thermal correction to Gibbs Free Energy 0.382703 Eh
Sum of electronic and zero-point Energies -1221.309067 Eh
Sum of electronic and thermal Energies -1221.283216 Eh
Sum of electronic and thermal Enthalpies -1221.282272 Eh
Sum of electronic and thermal Free Energies -1221.369336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8081 4.9376 -0.0151 5.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7059 -160.6514 -169.9814 9.7702 -24.1795 -0.3713

Report data Creative Commons License
This HTML file Creative Commons License