GENERAL INFO

Title: 000240036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152798
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: -962.781705591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0039 2.3575 2.7263 4.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6852 -124.1768 -136.4738 -13.3144 5.0188 3.0330

JOB |

Energies

Energy Value Units
SCF Done: -962.781756804 Eh
Zero-point correction 0.387505 Eh
Thermal correction to Energy 0.407151 Eh
Thermal correction to Enthalpy 0.408095 Eh
Thermal correction to Gibbs Free Energy 0.340950 Eh
Sum of electronic and zero-point Energies -962.394252 Eh
Sum of electronic and thermal Energies -962.374606 Eh
Sum of electronic and thermal Enthalpies -962.373662 Eh
Sum of electronic and thermal Free Energies -962.440807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0722 2.4100 2.6271 4.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0839 -124.6078 -136.7493 -14.4328 5.5186 2.6666

Report data Creative Commons License
This HTML file Creative Commons License