GENERAL INFO

Title: 000299604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O2
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: -697.434704404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9691 1.0675 0.8816 1.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8269 -102.1555 -100.5082 -4.2023 -4.9923 -3.7577

JOB |

Energies

Energy Value Units
SCF Done: -697.434768794 Eh
Zero-point correction 0.356465 Eh
Thermal correction to Energy 0.371709 Eh
Thermal correction to Enthalpy 0.372653 Eh
Thermal correction to Gibbs Free Energy 0.313410 Eh
Sum of electronic and zero-point Energies -697.078304 Eh
Sum of electronic and thermal Energies -697.063060 Eh
Sum of electronic and thermal Enthalpies -697.062116 Eh
Sum of electronic and thermal Free Energies -697.121359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9472 -1.1382 -0.8145 1.6900

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6480 -102.8239 -100.0573 4.4589 4.6425 -3.7236

Report data Creative Commons License
This HTML file Creative Commons License