GENERAL INFO

Title: 000175121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 O 2
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: -853.194995552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4417 -0.1261 0.6799 1.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7844 -118.2890 -124.4457 1.5066 -1.3050 3.9189

JOB |

Energies

Energy Value Units
SCF Done: -853.194995594 Eh
Zero-point correction 0.438203 Eh
Thermal correction to Energy 0.462210 Eh
Thermal correction to Enthalpy 0.463154 Eh
Thermal correction to Gibbs Free Energy 0.381993 Eh
Sum of electronic and zero-point Energies -852.756792 Eh
Sum of electronic and thermal Energies -852.732785 Eh
Sum of electronic and thermal Enthalpies -852.731841 Eh
Sum of electronic and thermal Free Energies -852.813003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4552 -0.0392 0.6611 1.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0996 -117.8275 -124.7653 1.5651 -1.7217 3.5313

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