GENERAL INFO

Title: 000160205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102229
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: -928.341473722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5099 3.6010 3.7498 5.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6240 -124.8143 -138.6858 -9.9373 -0.4471 -3.9603

JOB |

Energies

Energy Value Units
SCF Done: -928.341532281 Eh
Zero-point correction 0.441478 Eh
Thermal correction to Energy 0.467552 Eh
Thermal correction to Enthalpy 0.468497 Eh
Thermal correction to Gibbs Free Energy 0.377578 Eh
Sum of electronic and zero-point Energies -927.900054 Eh
Sum of electronic and thermal Energies -927.873980 Eh
Sum of electronic and thermal Enthalpies -927.873036 Eh
Sum of electronic and thermal Free Energies -927.963955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3741 3.8786 -3.5176 5.4134

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3024 -125.7615 -138.5901 10.3422 0.0630 5.2155

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