GENERAL INFO

Title: 000001929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 O 3
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: -929.504666173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0849 -1.1949 0.5167 2.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1774 -128.6577 -133.9911 -5.2001 -14.0360 0.9706

JOB |

Energies

Energy Value Units
SCF Done: -929.504556467 Eh
Zero-point correction 0.463949 Eh
Thermal correction to Energy 0.489429 Eh
Thermal correction to Enthalpy 0.490373 Eh
Thermal correction to Gibbs Free Energy 0.402518 Eh
Sum of electronic and zero-point Energies -929.040608 Eh
Sum of electronic and thermal Energies -929.015127 Eh
Sum of electronic and thermal Enthalpies -929.014183 Eh
Sum of electronic and thermal Free Energies -929.102038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1406 1.1133 -0.4680 2.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7400 -128.5581 -132.8369 2.3735 13.7555 2.3287

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