GENERAL INFO

Title: 000106198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 O 4
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: -926.194442193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 0.0117 0.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2331 -134.0510 -121.8174 1.6656 -0.0003 -0.0132

JOB |

Energies

Energy Value Units
SCF Done: -926.194440036 Eh
Zero-point correction 0.413225 Eh
Thermal correction to Energy 0.438092 Eh
Thermal correction to Enthalpy 0.439036 Eh
Thermal correction to Gibbs Free Energy 0.354950 Eh
Sum of electronic and zero-point Energies -925.781215 Eh
Sum of electronic and thermal Energies -925.756348 Eh
Sum of electronic and thermal Enthalpies -925.755404 Eh
Sum of electronic and thermal Free Energies -925.839490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0117 -0.0002 0.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2272 -121.8165 -134.0570 0.0045 1.5854 -0.0246

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