GENERAL INFO

Title: 000111069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 O 1
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: -621.019400101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1379 -0.0914 -0.1444 3.1426

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5913 -89.1526 -91.7803 -2.4575 -0.7820 -0.6285

JOB |

Energies

Energy Value Units
SCF Done: -621.019371331 Eh
Zero-point correction 0.324745 Eh
Thermal correction to Energy 0.340242 Eh
Thermal correction to Enthalpy 0.341186 Eh
Thermal correction to Gibbs Free Energy 0.282054 Eh
Sum of electronic and zero-point Energies -620.694626 Eh
Sum of electronic and thermal Energies -620.679129 Eh
Sum of electronic and thermal Enthalpies -620.678185 Eh
Sum of electronic and thermal Free Energies -620.737317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1363 -0.0591 0.1893 3.1426

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3371 -89.1647 -91.8011 2.6688 -0.5428 0.5284

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