GENERAL INFO

Title: 000008767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -850.812923415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5859 1.0368 -1.1786 2.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7963 -124.5392 -121.7964 -7.1411 6.1486 5.1476

JOB |

Energies

Energy Value Units
SCF Done: -850.812864404 Eh
Zero-point correction 0.394818 Eh
Thermal correction to Energy 0.417137 Eh
Thermal correction to Enthalpy 0.418081 Eh
Thermal correction to Gibbs Free Energy 0.339634 Eh
Sum of electronic and zero-point Energies -850.418046 Eh
Sum of electronic and thermal Energies -850.395727 Eh
Sum of electronic and thermal Enthalpies -850.394783 Eh
Sum of electronic and thermal Free Energies -850.473230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6234 1.5309 0.0312 2.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1683 -127.9693 -117.6807 9.6929 0.3733 1.8777

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