GENERAL INFO

Title: 000104479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 N 2 O 1
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: -1114.53994812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0496 3.7706 -0.1788 3.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3723 -134.5911 -153.3619 13.5554 9.2977 2.2151

JOB |

Energies

Energy Value Units
SCF Done: -1114.53988198 Eh
Zero-point correction 0.459288 Eh
Thermal correction to Energy 0.486315 Eh
Thermal correction to Enthalpy 0.487260 Eh
Thermal correction to Gibbs Free Energy 0.396717 Eh
Sum of electronic and zero-point Energies -1114.080594 Eh
Sum of electronic and thermal Energies -1114.053567 Eh
Sum of electronic and thermal Enthalpies -1114.052622 Eh
Sum of electronic and thermal Free Energies -1114.143165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0576 -3.8904 0.4627 3.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2733 -142.6824 -154.1399 -11.1404 -7.1003 -1.7819

Report data Creative Commons License
This HTML file Creative Commons License