GENERAL INFO

Title: 000036625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23780
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: -1078.13634309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4121 -0.5634 1.7139 1.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2759 -139.0419 -151.9920 -7.2581 1.5177 3.8771

JOB |

Energies

Energy Value Units
SCF Done: -1078.13632538 Eh
Zero-point correction 0.420049 Eh
Thermal correction to Energy 0.446217 Eh
Thermal correction to Enthalpy 0.447161 Eh
Thermal correction to Gibbs Free Energy 0.356518 Eh
Sum of electronic and zero-point Energies -1077.716277 Eh
Sum of electronic and thermal Energies -1077.690108 Eh
Sum of electronic and thermal Enthalpies -1077.689164 Eh
Sum of electronic and thermal Free Energies -1077.779807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5189 0.7470 -1.6118 1.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9564 -140.5325 -150.7329 7.3138 -2.2618 4.7041

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