GENERAL INFO

Title: 000165874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103727
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: -1078.13276013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7283 0.0882 0.6472 0.9783

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3765 -144.4011 -145.6561 7.4556 12.9697 -2.9782

JOB |

Energies

Energy Value Units
SCF Done: -1078.13274222 Eh
Zero-point correction 0.420154 Eh
Thermal correction to Energy 0.446354 Eh
Thermal correction to Enthalpy 0.447299 Eh
Thermal correction to Gibbs Free Energy 0.358117 Eh
Sum of electronic and zero-point Energies -1077.712588 Eh
Sum of electronic and thermal Energies -1077.686388 Eh
Sum of electronic and thermal Enthalpies -1077.685444 Eh
Sum of electronic and thermal Free Energies -1077.774625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6849 0.5212 0.4645 0.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1810 -140.5571 -148.8297 -6.2383 -13.4379 0.5316

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