GENERAL INFO

Title: 000065542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38489
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: -964.013562938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2174 2.1167 4.7834 5.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3292 -121.8379 -135.5034 -9.8218 3.5547 -0.6477

JOB |

Energies

Energy Value Units
SCF Done: -964.013640202 Eh
Zero-point correction 0.410517 Eh
Thermal correction to Energy 0.430950 Eh
Thermal correction to Enthalpy 0.431894 Eh
Thermal correction to Gibbs Free Energy 0.363465 Eh
Sum of electronic and zero-point Energies -963.603123 Eh
Sum of electronic and thermal Energies -963.582690 Eh
Sum of electronic and thermal Enthalpies -963.581746 Eh
Sum of electronic and thermal Free Energies -963.650175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2557 1.9266 4.8533 5.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4159 -121.8541 -135.6565 -10.0092 3.0699 -0.2125

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