GENERAL INFO

Title: 000271767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O3
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: -962.814485581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0687 -0.4173 1.0622 1.5635

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4999 -128.1318 -136.7272 -8.7407 13.4206 2.9530

JOB |

Energies

Energy Value Units
SCF Done: -962.814408288 Eh
Zero-point correction 0.385680 Eh
Thermal correction to Energy 0.407042 Eh
Thermal correction to Enthalpy 0.407987 Eh
Thermal correction to Gibbs Free Energy 0.336545 Eh
Sum of electronic and zero-point Energies -962.428729 Eh
Sum of electronic and thermal Energies -962.407366 Eh
Sum of electronic and thermal Enthalpies -962.406422 Eh
Sum of electronic and thermal Free Energies -962.477864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0552 0.3809 1.0894 1.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0980 -127.8661 -137.2549 -8.5836 -13.0634 -2.7834

Report data Creative Commons License
This HTML file Creative Commons License