GENERAL INFO

Title: 000219106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26O3
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: -1002.06051089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6525 1.5329 1.0754 5.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5848 -135.1272 -137.5515 -8.9240 4.6821 3.7378

JOB |

Energies

Energy Value Units
SCF Done: -1002.06050438 Eh
Zero-point correction 0.414870 Eh
Thermal correction to Energy 0.436340 Eh
Thermal correction to Enthalpy 0.437284 Eh
Thermal correction to Gibbs Free Energy 0.365853 Eh
Sum of electronic and zero-point Energies -1001.645635 Eh
Sum of electronic and thermal Energies -1001.624165 Eh
Sum of electronic and thermal Enthalpies -1001.623221 Eh
Sum of electronic and thermal Free Energies -1001.694652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6763 1.4515 1.0620 5.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.6741 -135.3346 -137.4527 -9.6077 4.4952 3.7905

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