GENERAL INFO

Title: 000176646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 O 1
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: -812.533034307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9023 -0.4843 0.9630 1.4057

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3044 -119.3923 -117.4041 1.4019 1.0844 0.3322

JOB |

Energies

Energy Value Units
SCF Done: -812.532954050 Eh
Zero-point correction 0.375277 Eh
Thermal correction to Energy 0.394464 Eh
Thermal correction to Enthalpy 0.395408 Eh
Thermal correction to Gibbs Free Energy 0.324194 Eh
Sum of electronic and zero-point Energies -812.157677 Eh
Sum of electronic and thermal Energies -812.138490 Eh
Sum of electronic and thermal Enthalpies -812.137546 Eh
Sum of electronic and thermal Free Energies -812.208760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8949 0.1050 -1.0794 1.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9690 -118.8909 -118.0009 -1.7956 -0.2144 0.9392

Report data Creative Commons License
This HTML file Creative Commons License