GENERAL INFO

Title: 000039282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 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: -1152.85093853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3238 3.5655 -0.3944 4.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0992 -155.1225 -154.8893 2.6427 2.2403 -0.7107

JOB |

Energies

Energy Value Units
SCF Done: -1152.85090334 Eh
Zero-point correction 0.480002 Eh
Thermal correction to Energy 0.507722 Eh
Thermal correction to Enthalpy 0.508666 Eh
Thermal correction to Gibbs Free Energy 0.417531 Eh
Sum of electronic and zero-point Energies -1152.370902 Eh
Sum of electronic and thermal Energies -1152.343182 Eh
Sum of electronic and thermal Enthalpies -1152.342238 Eh
Sum of electronic and thermal Free Energies -1152.433372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1476 3.6762 -0.3765 4.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5497 -155.0335 -154.8534 1.8002 2.2759 -0.7856

Report data Creative Commons License
This HTML file Creative Commons License