GENERAL INFO

Title: 000088289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: -779.248240329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0427 -1.0406 0.6764 1.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8857 -120.7257 -119.6284 1.1504 -2.3405 1.4820

JOB |

Energies

Energy Value Units
SCF Done: -779.248204781 Eh
Zero-point correction 0.462029 Eh
Thermal correction to Energy 0.482431 Eh
Thermal correction to Enthalpy 0.483375 Eh
Thermal correction to Gibbs Free Energy 0.415000 Eh
Sum of electronic and zero-point Energies -778.786175 Eh
Sum of electronic and thermal Energies -778.765774 Eh
Sum of electronic and thermal Enthalpies -778.764830 Eh
Sum of electronic and thermal Free Energies -778.833205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0199 0.9837 -0.7571 1.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0067 -120.3915 -119.9295 -1.0682 2.4759 1.4284

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