GENERAL INFO

Title: 000004111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -851.023857053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9365 0.7922 0.8264 4.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3798 -106.1432 -118.1707 6.4591 2.6108 -0.5940

JOB |

Energies

Energy Value Units
SCF Done: -851.023790944 Eh
Zero-point correction 0.407316 Eh
Thermal correction to Energy 0.430188 Eh
Thermal correction to Enthalpy 0.431132 Eh
Thermal correction to Gibbs Free Energy 0.354575 Eh
Sum of electronic and zero-point Energies -850.616475 Eh
Sum of electronic and thermal Energies -850.593603 Eh
Sum of electronic and thermal Enthalpies -850.592659 Eh
Sum of electronic and thermal Free Energies -850.669216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9672 -0.8805 0.5402 4.0994

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1091 -104.4689 -117.7180 -2.9123 1.7900 0.2211

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