GENERAL INFO

Title: 000131816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 O 4
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: -1037.99464416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9634 -1.3524 -0.8154 1.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0361 -130.4926 -132.1549 9.2074 5.8807 -4.5981

JOB |

Energies

Energy Value Units
SCF Done: -1037.99446980 Eh
Zero-point correction 0.391788 Eh
Thermal correction to Energy 0.413439 Eh
Thermal correction to Enthalpy 0.414383 Eh
Thermal correction to Gibbs Free Energy 0.339907 Eh
Sum of electronic and zero-point Energies -1037.602682 Eh
Sum of electronic and thermal Energies -1037.581031 Eh
Sum of electronic and thermal Enthalpies -1037.580087 Eh
Sum of electronic and thermal Free Energies -1037.654563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6401 -1.5539 0.7718 1.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0388 -135.6773 -131.8052 -12.4495 4.1972 5.5554

Report data Creative Commons License
This HTML file Creative Commons License