GENERAL INFO

Title: 000122990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1116.40613235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5026 3.5389 -4.8996 6.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5749 -148.1174 -148.5374 -3.6095 -7.4873 7.8949

JOB |

Energies

Energy Value Units
SCF Done: -1116.40617031 Eh
Zero-point correction 0.445391 Eh
Thermal correction to Energy 0.469732 Eh
Thermal correction to Enthalpy 0.470676 Eh
Thermal correction to Gibbs Free Energy 0.393915 Eh
Sum of electronic and zero-point Energies -1115.960779 Eh
Sum of electronic and thermal Energies -1115.936438 Eh
Sum of electronic and thermal Enthalpies -1115.935494 Eh
Sum of electronic and thermal Free Energies -1116.012255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3940 2.3788 5.6029 6.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.6376 -144.3444 -152.7079 3.8115 -6.5859 -7.2450

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