GENERAL INFO

Title: 000146153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 O 4
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: -1113.96452468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6041 3.0407 0.5349 3.4793

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2494 -157.4742 -141.4301 -22.5217 -5.7256 1.6925

JOB |

Energies

Energy Value Units
SCF Done: -1113.96443764 Eh
Zero-point correction 0.393728 Eh
Thermal correction to Energy 0.421321 Eh
Thermal correction to Enthalpy 0.422265 Eh
Thermal correction to Gibbs Free Energy 0.333409 Eh
Sum of electronic and zero-point Energies -1113.570710 Eh
Sum of electronic and thermal Energies -1113.543117 Eh
Sum of electronic and thermal Enthalpies -1113.542173 Eh
Sum of electronic and thermal Free Energies -1113.631029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3838 3.1775 -1.3641 3.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7112 -166.5260 -145.5850 9.3398 -3.4151 8.0883

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