GENERAL INFO

Title: 000108106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 3
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: -964.012776941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6955 -1.5023 -2.9051 5.7222

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7924 -123.9604 -130.3230 12.4119 -1.4325 -3.4440

JOB |

Energies

Energy Value Units
SCF Done: -964.012740164 Eh
Zero-point correction 0.410014 Eh
Thermal correction to Energy 0.430591 Eh
Thermal correction to Enthalpy 0.431535 Eh
Thermal correction to Gibbs Free Energy 0.362554 Eh
Sum of electronic and zero-point Energies -963.602726 Eh
Sum of electronic and thermal Energies -963.582149 Eh
Sum of electronic and thermal Enthalpies -963.581205 Eh
Sum of electronic and thermal Free Energies -963.650186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6763 1.3645 3.0026 5.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8752 -123.7149 -130.9333 -12.8878 1.7548 -3.0412

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