GENERAL INFO

Title: 000197991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120605
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: -964.021926046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2993 -0.2449 -1.8898 1.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7743 -129.1152 -135.4289 -14.4871 10.9716 -4.3951

JOB |

Energies

Energy Value Units
SCF Done: -964.021917519 Eh
Zero-point correction 0.411137 Eh
Thermal correction to Energy 0.431673 Eh
Thermal correction to Enthalpy 0.432617 Eh
Thermal correction to Gibbs Free Energy 0.363488 Eh
Sum of electronic and zero-point Energies -963.610781 Eh
Sum of electronic and thermal Energies -963.590245 Eh
Sum of electronic and thermal Enthalpies -963.589300 Eh
Sum of electronic and thermal Free Energies -963.658429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3006 0.2710 1.8860 1.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8876 -129.2158 -135.2851 14.3762 -10.8831 -4.5164

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