GENERAL INFO

Title: 000002193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 2
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: -888.882075502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8546 2.1823 -0.3221 4.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8524 -123.2707 -126.3714 -12.2899 14.3484 4.2726

JOB |

Energies

Energy Value Units
SCF Done: -888.882122683 Eh
Zero-point correction 0.406873 Eh
Thermal correction to Energy 0.426092 Eh
Thermal correction to Enthalpy 0.427036 Eh
Thermal correction to Gibbs Free Energy 0.360773 Eh
Sum of electronic and zero-point Energies -888.475250 Eh
Sum of electronic and thermal Energies -888.456031 Eh
Sum of electronic and thermal Enthalpies -888.455086 Eh
Sum of electronic and thermal Free Energies -888.521350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8742 2.1570 -0.2537 4.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6136 -123.4510 -126.6552 -12.6994 14.7964 4.5404

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