GENERAL INFO

Title: 000065434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -1076.26420943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7843 0.6785 -2.9128 4.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6960 -126.2964 -143.7490 11.6327 -10.2084 -5.8597

JOB |

Energies

Energy Value Units
SCF Done: -1076.26422182 Eh
Zero-point correction 0.410452 Eh
Thermal correction to Energy 0.434227 Eh
Thermal correction to Enthalpy 0.435171 Eh
Thermal correction to Gibbs Free Energy 0.358041 Eh
Sum of electronic and zero-point Energies -1075.853770 Eh
Sum of electronic and thermal Energies -1075.829995 Eh
Sum of electronic and thermal Enthalpies -1075.829051 Eh
Sum of electronic and thermal Free Energies -1075.906181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8067 0.8314 -2.8433 4.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9752 -125.5432 -144.4911 12.0283 -9.7870 -5.3395

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