GENERAL INFO

Title: 000042258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 N 1 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: -982.202344562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3874 -1.5391 2.8066 3.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4608 -127.9512 -136.9516 2.5347 3.6757 -10.3565

JOB |

Energies

Energy Value Units
SCF Done: -982.202295728 Eh
Zero-point correction 0.428440 Eh
Thermal correction to Energy 0.449627 Eh
Thermal correction to Enthalpy 0.450572 Eh
Thermal correction to Gibbs Free Energy 0.376979 Eh
Sum of electronic and zero-point Energies -981.773855 Eh
Sum of electronic and thermal Energies -981.752668 Eh
Sum of electronic and thermal Enthalpies -981.751724 Eh
Sum of electronic and thermal Free Energies -981.825317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8028 1.2424 2.8653 3.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1257 -130.3982 -133.9998 4.0376 -3.6074 10.6846

Report data Creative Commons License
This HTML file Creative Commons License