GENERAL INFO

Title: 000073775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 26 N 2 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: -1340.75763647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4626 -0.3817 0.0080 0.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1374 -176.1684 -196.1184 -6.3785 0.1758 -0.2511

JOB |

Energies

Energy Value Units
SCF Done: -1340.75764907 Eh
Zero-point correction 0.464134 Eh
Thermal correction to Energy 0.491897 Eh
Thermal correction to Enthalpy 0.492841 Eh
Thermal correction to Gibbs Free Energy 0.403547 Eh
Sum of electronic and zero-point Energies -1340.293515 Eh
Sum of electronic and thermal Energies -1340.265752 Eh
Sum of electronic and thermal Enthalpies -1340.264808 Eh
Sum of electronic and thermal Free Energies -1340.354102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4586 0.3865 -0.0014 0.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2687 -176.0384 -196.1214 6.8728 0.0689 0.0326

Report data Creative Commons License
This HTML file Creative Commons License