GENERAL INFO

Title: 000100659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 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: -1041.52932593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1828 -0.6023 0.1448 1.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1094 -159.4549 -140.1599 16.6559 4.5471 9.7765

JOB |

Energies

Energy Value Units
SCF Done: -1041.52924325 Eh
Zero-point correction 0.452665 Eh
Thermal correction to Energy 0.479712 Eh
Thermal correction to Enthalpy 0.480656 Eh
Thermal correction to Gibbs Free Energy 0.389050 Eh
Sum of electronic and zero-point Energies -1041.076578 Eh
Sum of electronic and thermal Energies -1041.049531 Eh
Sum of electronic and thermal Enthalpies -1041.048587 Eh
Sum of electronic and thermal Free Energies -1041.140193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1793 -0.6193 0.0915 1.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7089 -161.2049 -138.6101 16.2776 5.9949 7.9130

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