GENERAL INFO

Title: 000255385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H33NO2
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: -1099.90992701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4055 1.0493 -1.0360 3.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3519 -149.8120 -159.6374 12.8637 -22.2534 8.5706

JOB |

Energies

Energy Value Units
SCF Done: -1099.90990904 Eh
Zero-point correction 0.511131 Eh
Thermal correction to Energy 0.536413 Eh
Thermal correction to Enthalpy 0.537358 Eh
Thermal correction to Gibbs Free Energy 0.456922 Eh
Sum of electronic and zero-point Energies -1099.398778 Eh
Sum of electronic and thermal Energies -1099.373496 Eh
Sum of electronic and thermal Enthalpies -1099.372551 Eh
Sum of electronic and thermal Free Energies -1099.452987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4076 -1.0353 1.0428 3.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7640 -149.8773 -159.7258 -12.8429 22.5339 8.6176

Report data Creative Commons License
This HTML file Creative Commons License