GENERAL INFO

Title: 000191817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -966.410648150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3239 0.0397 1.1495 1.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5984 -138.8212 -133.5690 -3.6299 -11.0354 2.5431

JOB |

Energies

Energy Value Units
SCF Done: -966.410615028 Eh
Zero-point correction 0.456384 Eh
Thermal correction to Energy 0.477662 Eh
Thermal correction to Enthalpy 0.478606 Eh
Thermal correction to Gibbs Free Energy 0.408449 Eh
Sum of electronic and zero-point Energies -965.954232 Eh
Sum of electronic and thermal Energies -965.932953 Eh
Sum of electronic and thermal Enthalpies -965.932009 Eh
Sum of electronic and thermal Free Energies -966.002166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2995 -0.0525 1.1768 1.7539

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0876 -138.7838 -133.3382 -4.1471 10.0817 -2.6494

Report data Creative Commons License
This HTML file Creative Commons License