GENERAL INFO

Title: 000026280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17133
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: -928.290922016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3330 3.4311 1.0734 3.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4524 -130.7070 -127.9016 4.4415 5.5601 -1.0559

JOB |

Energies

Energy Value Units
SCF Done: -928.290799426 Eh
Zero-point correction 0.439632 Eh
Thermal correction to Energy 0.464388 Eh
Thermal correction to Enthalpy 0.465332 Eh
Thermal correction to Gibbs Free Energy 0.381703 Eh
Sum of electronic and zero-point Energies -927.851167 Eh
Sum of electronic and thermal Energies -927.826411 Eh
Sum of electronic and thermal Enthalpies -927.825467 Eh
Sum of electronic and thermal Free Energies -927.909097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7407 -3.6295 -0.9877 3.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2068 -132.2499 -127.7647 -3.4421 -5.2365 -1.7737

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