GENERAL INFO

Title: 000102031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -1039.15734438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2700 1.8543 2.0915 2.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3752 -133.5389 -134.8893 18.4025 -1.8068 2.9914

JOB |

Energies

Energy Value Units
SCF Done: -1039.15736235 Eh
Zero-point correction 0.415098 Eh
Thermal correction to Energy 0.436895 Eh
Thermal correction to Enthalpy 0.437839 Eh
Thermal correction to Gibbs Free Energy 0.366079 Eh
Sum of electronic and zero-point Energies -1038.742264 Eh
Sum of electronic and thermal Energies -1038.720468 Eh
Sum of electronic and thermal Enthalpies -1038.719524 Eh
Sum of electronic and thermal Free Energies -1038.791283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2429 2.0004 -1.9557 2.8081

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0489 -132.4064 -135.4737 -17.9339 -2.9701 -2.6505

Report data Creative Commons License
This HTML file Creative Commons License