GENERAL INFO

Title: 000118069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 1 O 3
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: -1135.80749127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7128 -1.4915 4.2350 5.2459

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5474 -150.8904 -166.8816 -0.4417 34.2262 1.2849

JOB |

Energies

Energy Value Units
SCF Done: -1135.80761317 Eh
Zero-point correction 0.488613 Eh
Thermal correction to Energy 0.512946 Eh
Thermal correction to Enthalpy 0.513890 Eh
Thermal correction to Gibbs Free Energy 0.436571 Eh
Sum of electronic and zero-point Energies -1135.319000 Eh
Sum of electronic and thermal Energies -1135.294667 Eh
Sum of electronic and thermal Enthalpies -1135.293723 Eh
Sum of electronic and thermal Free Energies -1135.371043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5955 0.9065 -4.4669 5.2452

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0015 -150.7873 -169.0147 -4.1600 -34.0580 -1.1945

Report data Creative Commons License
This HTML file Creative Commons License