GENERAL INFO

Title: 000183621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113253
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: -962.834405637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0755 -0.3288 3.0412 3.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5615 -114.1637 -141.9255 -2.8976 5.0985 1.0908

JOB |

Energies

Energy Value Units
SCF Done: -962.834466221 Eh
Zero-point correction 0.382427 Eh
Thermal correction to Energy 0.406177 Eh
Thermal correction to Enthalpy 0.407121 Eh
Thermal correction to Gibbs Free Energy 0.327196 Eh
Sum of electronic and zero-point Energies -962.452039 Eh
Sum of electronic and thermal Energies -962.428290 Eh
Sum of electronic and thermal Enthalpies -962.427345 Eh
Sum of electronic and thermal Free Energies -962.507270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0299 -0.4571 -3.0403 3.2424

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7296 -115.4415 -141.8162 3.7732 5.6080 -1.7076

Report data Creative Commons License
This HTML file Creative Commons License