GENERAL INFO

Title: 000195077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118774
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: -928.336093981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7679 1.6960 1.6046 2.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2509 -120.3232 -131.3207 -4.8254 -0.3458 3.5678

JOB |

Energies

Energy Value Units
SCF Done: -928.336103890 Eh
Zero-point correction 0.445934 Eh
Thermal correction to Energy 0.469469 Eh
Thermal correction to Enthalpy 0.470413 Eh
Thermal correction to Gibbs Free Energy 0.391208 Eh
Sum of electronic and zero-point Energies -927.890170 Eh
Sum of electronic and thermal Energies -927.866635 Eh
Sum of electronic and thermal Enthalpies -927.865691 Eh
Sum of electronic and thermal Free Energies -927.944896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6944 -1.6559 1.7212 2.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6109 -121.3388 -130.7560 -4.9682 0.7719 -4.2654

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