GENERAL INFO

Title: 000107176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 34 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: -1005.84087050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0052 -0.4320 -0.0073 0.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1698 -139.6640 -140.5010 0.3912 -5.5638 -0.1545

JOB |

Energies

Energy Value Units
SCF Done: -1005.84087059 Eh
Zero-point correction 0.487435 Eh
Thermal correction to Energy 0.515372 Eh
Thermal correction to Enthalpy 0.516317 Eh
Thermal correction to Gibbs Free Energy 0.428027 Eh
Sum of electronic and zero-point Energies -1005.353435 Eh
Sum of electronic and thermal Energies -1005.325498 Eh
Sum of electronic and thermal Enthalpies -1005.324554 Eh
Sum of electronic and thermal Free Energies -1005.412844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 -0.4319 -0.0114 0.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2518 -139.5798 -140.4099 0.0078 -5.7139 -0.0077

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