GENERAL INFO

Title: 000210156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122533
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: -1040.11649935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4738 1.9142 1.9127 5.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9301 -140.8707 -141.1822 -3.0468 19.4656 -4.0111

JOB |

Energies

Energy Value Units
SCF Done: -1040.11648741 Eh
Zero-point correction 0.420027 Eh
Thermal correction to Energy 0.442441 Eh
Thermal correction to Enthalpy 0.443385 Eh
Thermal correction to Gibbs Free Energy 0.369850 Eh
Sum of electronic and zero-point Energies -1039.696460 Eh
Sum of electronic and thermal Energies -1039.674047 Eh
Sum of electronic and thermal Enthalpies -1039.673102 Eh
Sum of electronic and thermal Free Energies -1039.746637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4957 1.8559 -1.9187 5.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5072 -140.5726 -141.4198 2.8929 19.5580 4.0324

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