GENERAL INFO

Title: 000242794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O
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: -621.060565055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9320 0.8098 -1.3116 1.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4268 -86.2502 -90.5539 4.6638 0.9119 -0.6760

JOB |

Energies

Energy Value Units
SCF Done: -621.060569489 Eh
Zero-point correction 0.324468 Eh
Thermal correction to Energy 0.341332 Eh
Thermal correction to Enthalpy 0.342276 Eh
Thermal correction to Gibbs Free Energy 0.278228 Eh
Sum of electronic and zero-point Energies -620.736102 Eh
Sum of electronic and thermal Energies -620.719238 Eh
Sum of electronic and thermal Enthalpies -620.718293 Eh
Sum of electronic and thermal Free Energies -620.782341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8815 0.9954 -1.2154 1.8014

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7993 -86.1703 -90.7756 4.0811 1.9666 -0.0791

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