GENERAL INFO

Title: 000173623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107573
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: -964.014937960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6966 -2.5236 1.6727 4.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4392 -124.6496 -132.7202 -21.8898 -7.7183 3.8542

JOB |

Energies

Energy Value Units
SCF Done: -964.014921478 Eh
Zero-point correction 0.410394 Eh
Thermal correction to Energy 0.430927 Eh
Thermal correction to Enthalpy 0.431871 Eh
Thermal correction to Gibbs Free Energy 0.363074 Eh
Sum of electronic and zero-point Energies -963.604527 Eh
Sum of electronic and thermal Energies -963.583994 Eh
Sum of electronic and thermal Enthalpies -963.583050 Eh
Sum of electronic and thermal Free Energies -963.651847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7272 2.4945 1.6486 4.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2773 -125.2075 -132.7513 -22.3728 8.1502 -3.9060

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