GENERAL INFO

Title: 000027067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18815
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: -964.026286643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4182 -4.1168 -0.8159 4.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7596 -138.0564 -126.2034 12.4019 -12.8783 4.1616

JOB |

Energies

Energy Value Units
SCF Done: -964.026287786 Eh
Zero-point correction 0.411338 Eh
Thermal correction to Energy 0.431766 Eh
Thermal correction to Enthalpy 0.432710 Eh
Thermal correction to Gibbs Free Energy 0.363803 Eh
Sum of electronic and zero-point Energies -963.614950 Eh
Sum of electronic and thermal Energies -963.594522 Eh
Sum of electronic and thermal Enthalpies -963.593578 Eh
Sum of electronic and thermal Free Energies -963.662485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4254 4.1124 0.8341 4.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5019 -138.3162 -126.3299 -11.8898 13.0275 4.1137

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