GENERAL INFO

Title: 000183507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1040.13679039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4743 0.4258 1.0682 1.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3506 -133.2352 -140.4859 -0.6231 4.2437 3.5873

JOB |

Energies

Energy Value Units
SCF Done: -1040.13660808 Eh
Zero-point correction 0.417155 Eh
Thermal correction to Energy 0.440905 Eh
Thermal correction to Enthalpy 0.441850 Eh
Thermal correction to Gibbs Free Energy 0.361397 Eh
Sum of electronic and zero-point Energies -1039.719453 Eh
Sum of electronic and thermal Energies -1039.695703 Eh
Sum of electronic and thermal Enthalpies -1039.694758 Eh
Sum of electronic and thermal Free Energies -1039.775211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6025 0.7023 0.6579 1.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1708 -131.7808 -142.7856 1.5138 3.6063 -0.4030

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