GENERAL INFO

Title: 000151043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 28 O 2
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: -890.059833793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8771 -2.8859 0.3249 3.0336

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0193 -124.4356 -125.6592 -4.7403 12.7741 3.7131

JOB |

Energies

Energy Value Units
SCF Done: -890.059852533 Eh
Zero-point correction 0.429137 Eh
Thermal correction to Energy 0.448959 Eh
Thermal correction to Enthalpy 0.449903 Eh
Thermal correction to Gibbs Free Energy 0.382999 Eh
Sum of electronic and zero-point Energies -889.630716 Eh
Sum of electronic and thermal Energies -889.610894 Eh
Sum of electronic and thermal Enthalpies -889.609950 Eh
Sum of electronic and thermal Free Energies -889.676853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8564 2.8920 0.3258 3.0337

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8329 -124.4197 -125.8350 -5.0341 -12.9958 -3.8710

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