GENERAL INFO

Title: 000154407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1074.73302842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0180 1.3477 1.5876 4.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6630 -137.2887 -142.9302 -1.4461 2.4052 -0.0744

JOB |

Energies

Energy Value Units
SCF Done: -1074.73305442 Eh
Zero-point correction 0.367343 Eh
Thermal correction to Energy 0.392451 Eh
Thermal correction to Enthalpy 0.393395 Eh
Thermal correction to Gibbs Free Energy 0.308069 Eh
Sum of electronic and zero-point Energies -1074.365712 Eh
Sum of electronic and thermal Energies -1074.340604 Eh
Sum of electronic and thermal Enthalpies -1074.339660 Eh
Sum of electronic and thermal Free Energies -1074.424985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8454 1.9765 -1.3353 4.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0901 -137.1200 -143.1264 -2.5333 1.5269 0.4700

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