GENERAL INFO

Title: 000220509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28O3
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: -1003.22416088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2256 -1.6985 -2.2298 4.2734

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1503 -133.7241 -142.5145 8.6469 -8.8533 3.9949

JOB |

Energies

Energy Value Units
SCF Done: -1003.22419592 Eh
Zero-point correction 0.438036 Eh
Thermal correction to Energy 0.459362 Eh
Thermal correction to Enthalpy 0.460306 Eh
Thermal correction to Gibbs Free Energy 0.390431 Eh
Sum of electronic and zero-point Energies -1002.786160 Eh
Sum of electronic and thermal Energies -1002.764834 Eh
Sum of electronic and thermal Enthalpies -1002.763890 Eh
Sum of electronic and thermal Free Energies -1002.833765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2543 1.6875 -2.1946 4.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4186 -133.8124 -142.7351 9.1779 9.2586 -4.0194

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