GENERAL INFO

Title: 000068929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 3
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: -924.775849190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3837 -1.8925 0.9306 2.1435

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7182 -119.2632 -127.4735 28.8554 -0.9953 -0.7943

JOB |

Energies

Energy Value Units
SCF Done: -924.775846080 Eh
Zero-point correction 0.383535 Eh
Thermal correction to Energy 0.402494 Eh
Thermal correction to Enthalpy 0.403439 Eh
Thermal correction to Gibbs Free Energy 0.337958 Eh
Sum of electronic and zero-point Energies -924.392311 Eh
Sum of electronic and thermal Energies -924.373352 Eh
Sum of electronic and thermal Enthalpies -924.372407 Eh
Sum of electronic and thermal Free Energies -924.437888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3950 1.8885 -0.9341 2.1436

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5425 -119.5497 -127.4748 -28.6228 0.9326 -0.7391

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