GENERAL INFO

Title: 000001934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -962.809588843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2131 -0.9517 -0.0596 0.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4474 -128.8800 -132.5769 12.5045 15.1033 1.7882

JOB |

Energies

Energy Value Units
SCF Done: -962.809553547 Eh
Zero-point correction 0.379757 Eh
Thermal correction to Energy 0.404042 Eh
Thermal correction to Enthalpy 0.404986 Eh
Thermal correction to Gibbs Free Energy 0.322980 Eh
Sum of electronic and zero-point Energies -962.429796 Eh
Sum of electronic and thermal Energies -962.405512 Eh
Sum of electronic and thermal Enthalpies -962.404568 Eh
Sum of electronic and thermal Free Energies -962.486574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1982 0.8631 0.4117 0.9766

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6584 -128.5567 -132.8293 18.3005 -7.6028 0.2371

Report data Creative Commons License
This HTML file Creative Commons License