GENERAL INFO

Title: 000005888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -774.493076381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2360 1.7625 -0.1102 2.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6741 -108.7872 -116.7586 -10.5078 2.0364 -2.1274

JOB |

Energies

Energy Value Units
SCF Done: -774.493079819 Eh
Zero-point correction 0.375943 Eh
Thermal correction to Energy 0.392569 Eh
Thermal correction to Enthalpy 0.393513 Eh
Thermal correction to Gibbs Free Energy 0.333018 Eh
Sum of electronic and zero-point Energies -774.117137 Eh
Sum of electronic and thermal Energies -774.100511 Eh
Sum of electronic and thermal Enthalpies -774.099567 Eh
Sum of electronic and thermal Free Energies -774.160062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2284 1.7683 0.1006 2.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8350 -108.9053 -116.7632 10.7389 2.0350 2.0960

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