GENERAL INFO

Title: 000124275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90902
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: -929.514450275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2757 0.5794 -1.5908 1.7154

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8358 -122.6194 -131.6428 -11.7085 -0.8207 -0.8284

JOB |

Energies

Energy Value Units
SCF Done: -929.514265813 Eh
Zero-point correction 0.464122 Eh
Thermal correction to Energy 0.490328 Eh
Thermal correction to Enthalpy 0.491273 Eh
Thermal correction to Gibbs Free Energy 0.402222 Eh
Sum of electronic and zero-point Energies -929.050144 Eh
Sum of electronic and thermal Energies -929.023937 Eh
Sum of electronic and thermal Enthalpies -929.022993 Eh
Sum of electronic and thermal Free Energies -929.112044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4374 -0.5568 1.5624 1.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2522 -120.1473 -132.1323 10.4724 0.9612 -1.1888

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