GENERAL INFO

Title: 000028963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22703
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: -779.155058854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6880 -1.6179 -0.6404 1.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3982 -122.7267 -118.2316 -21.8207 -9.7385 -2.1022

JOB |

Energies

Energy Value Units
SCF Done: -779.155083010 Eh
Zero-point correction 0.455085 Eh
Thermal correction to Energy 0.480437 Eh
Thermal correction to Enthalpy 0.481381 Eh
Thermal correction to Gibbs Free Energy 0.393897 Eh
Sum of electronic and zero-point Energies -778.699998 Eh
Sum of electronic and thermal Energies -778.674646 Eh
Sum of electronic and thermal Enthalpies -778.673702 Eh
Sum of electronic and thermal Free Energies -778.761186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6892 1.7393 -0.0285 1.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8196 -123.6080 -117.3988 23.3222 0.5892 0.2079

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