GENERAL INFO

Title: 000179467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110083
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: -850.834840339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 0.0004 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5192 -128.1491 -123.0242 -2.5974 -2.6182 0.5781

JOB |

Energies

Energy Value Units
SCF Done: -850.834738401 Eh
Zero-point correction 0.400919 Eh
Thermal correction to Energy 0.419339 Eh
Thermal correction to Enthalpy 0.420283 Eh
Thermal correction to Gibbs Free Energy 0.355316 Eh
Sum of electronic and zero-point Energies -850.433819 Eh
Sum of electronic and thermal Energies -850.415400 Eh
Sum of electronic and thermal Enthalpies -850.414456 Eh
Sum of electronic and thermal Free Energies -850.479422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 0.0004 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4941 -128.2173 -122.9819 -2.3225 -2.7594 0.1109

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