GENERAL INFO

Title: 000100046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 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: -1044.67930330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8672 -2.0855 1.1242 3.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4511 -155.3881 -143.5044 0.6253 6.9374 -1.0792

JOB |

Energies

Energy Value Units
SCF Done: -1044.67928274 Eh
Zero-point correction 0.489562 Eh
Thermal correction to Energy 0.516561 Eh
Thermal correction to Enthalpy 0.517505 Eh
Thermal correction to Gibbs Free Energy 0.433439 Eh
Sum of electronic and zero-point Energies -1044.189720 Eh
Sum of electronic and thermal Energies -1044.162722 Eh
Sum of electronic and thermal Enthalpies -1044.161778 Eh
Sum of electronic and thermal Free Energies -1044.245843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3824 -1.9662 1.8246 3.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4261 -155.5011 -143.2985 0.2618 6.8567 1.4392

Report data Creative Commons License
This HTML file Creative Commons License