GENERAL INFO

Title: 000218386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28N2O2
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: -1151.62053453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5623 -0.6541 -0.1189 1.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4293 -151.6347 -157.2296 0.2570 10.1820 0.9296

JOB |

Energies

Energy Value Units
SCF Done: -1151.62052082 Eh
Zero-point correction 0.463341 Eh
Thermal correction to Energy 0.485922 Eh
Thermal correction to Enthalpy 0.486866 Eh
Thermal correction to Gibbs Free Energy 0.411432 Eh
Sum of electronic and zero-point Energies -1151.157180 Eh
Sum of electronic and thermal Energies -1151.134599 Eh
Sum of electronic and thermal Enthalpies -1151.133655 Eh
Sum of electronic and thermal Free Energies -1151.209089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4654 -0.7921 0.3231 1.6968

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5698 -151.8059 -157.6146 2.1139 9.8341 -0.8804

Report data Creative Commons License
This HTML file Creative Commons License