GENERAL INFO

Title: 000146134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 O 5
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: -1116.68829025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1480 -4.3338 1.3982 6.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0931 -139.9047 -144.1014 2.0770 11.6096 -4.5339

JOB |

Energies

Energy Value Units
SCF Done: -1116.68828835 Eh
Zero-point correction 0.462755 Eh
Thermal correction to Energy 0.486668 Eh
Thermal correction to Enthalpy 0.487612 Eh
Thermal correction to Gibbs Free Energy 0.412950 Eh
Sum of electronic and zero-point Energies -1116.225534 Eh
Sum of electronic and thermal Energies -1116.201620 Eh
Sum of electronic and thermal Enthalpies -1116.200676 Eh
Sum of electronic and thermal Free Energies -1116.275339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1470 -4.3347 -1.3991 6.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8305 -139.9938 -144.1085 -2.5097 11.5975 4.6147

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