GENERAL INFO

Title: 000023434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16094
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: -964.016877519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2996 3.3364 2.0397 4.1208

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9441 -126.6276 -135.4548 -2.1105 -19.9010 -4.8425

JOB |

Energies

Energy Value Units
SCF Done: -964.016859387 Eh
Zero-point correction 0.411325 Eh
Thermal correction to Energy 0.431796 Eh
Thermal correction to Enthalpy 0.432741 Eh
Thermal correction to Gibbs Free Energy 0.363497 Eh
Sum of electronic and zero-point Energies -963.605535 Eh
Sum of electronic and thermal Energies -963.585063 Eh
Sum of electronic and thermal Enthalpies -963.584119 Eh
Sum of electronic and thermal Free Energies -963.653363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3270 -3.3010 2.0796 4.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5462 -126.5676 -135.7721 -1.5266 19.7678 4.5912

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