GENERAL INFO

Title: 000130277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1078.41315421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5039 -0.2948 -0.2238 2.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7792 -133.7181 -148.3880 -10.1043 13.9352 1.1323

JOB |

Energies

Energy Value Units
SCF Done: -1078.41316232 Eh
Zero-point correction 0.442381 Eh
Thermal correction to Energy 0.465280 Eh
Thermal correction to Enthalpy 0.466224 Eh
Thermal correction to Gibbs Free Energy 0.389768 Eh
Sum of electronic and zero-point Energies -1077.970782 Eh
Sum of electronic and thermal Energies -1077.947882 Eh
Sum of electronic and thermal Enthalpies -1077.946938 Eh
Sum of electronic and thermal Free Energies -1078.023394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4979 0.3264 0.2472 2.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2407 -133.8493 -148.1029 10.1984 -13.6231 0.7392

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