GENERAL INFO

Title: 000110534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 O 1
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: -780.390641694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.3208 0.0000 1.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5457 -120.3270 -118.8898 0.0000 2.6801 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -780.390641733 Eh
Zero-point correction 0.477113 Eh
Thermal correction to Energy 0.502671 Eh
Thermal correction to Enthalpy 0.503615 Eh
Thermal correction to Gibbs Free Energy 0.416561 Eh
Sum of electronic and zero-point Energies -779.913529 Eh
Sum of electronic and thermal Energies -779.887970 Eh
Sum of electronic and thermal Enthalpies -779.887026 Eh
Sum of electronic and thermal Free Energies -779.974081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.3208 0.0002 1.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5504 -120.3358 -118.8851 0.0004 -2.6865 -0.0005

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