GENERAL INFO

Title: 000185282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -928.321135351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9718 -2.1614 1.3193 3.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7726 -133.0996 -124.2532 15.4509 -7.0255 -4.3885

JOB |

Energies

Energy Value Units
SCF Done: -928.321096356 Eh
Zero-point correction 0.443761 Eh
Thermal correction to Energy 0.467528 Eh
Thermal correction to Enthalpy 0.468473 Eh
Thermal correction to Gibbs Free Energy 0.386908 Eh
Sum of electronic and zero-point Energies -927.877335 Eh
Sum of electronic and thermal Energies -927.853568 Eh
Sum of electronic and thermal Enthalpies -927.852624 Eh
Sum of electronic and thermal Free Energies -927.934188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8144 -2.4040 -1.2417 3.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9148 -132.6533 -126.1186 -16.3533 -7.0302 4.0938

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