GENERAL INFO

Title: 000013769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9777
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: -962.824124926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9008 -0.8645 -6.2065 6.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0645 -120.5563 -137.1510 11.8244 4.6096 -0.4698

JOB |

Energies

Energy Value Units
SCF Done: -962.824115158 Eh
Zero-point correction 0.388928 Eh
Thermal correction to Energy 0.408639 Eh
Thermal correction to Enthalpy 0.409583 Eh
Thermal correction to Gibbs Free Energy 0.341930 Eh
Sum of electronic and zero-point Energies -962.435187 Eh
Sum of electronic and thermal Energies -962.415476 Eh
Sum of electronic and thermal Enthalpies -962.414532 Eh
Sum of electronic and thermal Free Energies -962.482186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9241 0.8346 6.2072 6.3309

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1094 -120.6256 -137.6380 -11.9893 -4.3088 -0.4641

Report data Creative Commons License
This HTML file Creative Commons License