GENERAL INFO

Title: 000001573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/807
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: -964.020419865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2056 3.4385 0.8476 3.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9885 -121.4581 -131.8768 14.6565 -8.3674 -0.1706

JOB |

Energies

Energy Value Units
SCF Done: -964.020439706 Eh
Zero-point correction 0.411533 Eh
Thermal correction to Energy 0.431956 Eh
Thermal correction to Enthalpy 0.432901 Eh
Thermal correction to Gibbs Free Energy 0.364112 Eh
Sum of electronic and zero-point Energies -963.608907 Eh
Sum of electronic and thermal Energies -963.588483 Eh
Sum of electronic and thermal Enthalpies -963.587539 Eh
Sum of electronic and thermal Free Energies -963.656328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2523 -3.3749 1.0621 3.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6377 -120.9267 -131.9339 14.8345 7.2337 0.1125

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