GENERAL INFO

Title: 000162381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1078.13339650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2218 -1.5797 0.1548 1.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5106 -143.6930 -141.3035 -2.6497 8.8428 4.9609

JOB |

Energies

Energy Value Units
SCF Done: -1078.13331927 Eh
Zero-point correction 0.419977 Eh
Thermal correction to Energy 0.444387 Eh
Thermal correction to Enthalpy 0.445331 Eh
Thermal correction to Gibbs Free Energy 0.362867 Eh
Sum of electronic and zero-point Energies -1077.713342 Eh
Sum of electronic and thermal Energies -1077.688933 Eh
Sum of electronic and thermal Enthalpies -1077.687988 Eh
Sum of electronic and thermal Free Energies -1077.770452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2338 1.5843 0.0717 1.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5388 -145.4042 -138.8980 3.8901 -8.1851 4.1066

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