GENERAL INFO

Title: 000006291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -964.906177731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4583 0.3326 1.0124 1.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0669 -131.9123 -138.1752 13.2844 -6.0798 2.9762

JOB |

Energies

Energy Value Units
SCF Done: -964.906191089 Eh
Zero-point correction 0.415731 Eh
Thermal correction to Energy 0.437318 Eh
Thermal correction to Enthalpy 0.438262 Eh
Thermal correction to Gibbs Free Energy 0.366996 Eh
Sum of electronic and zero-point Energies -964.490460 Eh
Sum of electronic and thermal Energies -964.468873 Eh
Sum of electronic and thermal Enthalpies -964.467929 Eh
Sum of electronic and thermal Free Energies -964.539195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4422 -0.3138 1.0255 1.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7992 -132.4673 -137.8148 13.3288 5.8807 -3.0752

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