GENERAL INFO

Title: 000162209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 3
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: -1003.29462740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9258 2.8911 -0.2253 3.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5278 -146.4085 -135.7129 1.9455 -1.2399 1.3838

JOB |

Energies

Energy Value Units
SCF Done: -1003.29453902 Eh
Zero-point correction 0.435960 Eh
Thermal correction to Energy 0.459169 Eh
Thermal correction to Enthalpy 0.460113 Eh
Thermal correction to Gibbs Free Energy 0.384701 Eh
Sum of electronic and zero-point Energies -1002.858579 Eh
Sum of electronic and thermal Energies -1002.835370 Eh
Sum of electronic and thermal Enthalpies -1002.834426 Eh
Sum of electronic and thermal Free Energies -1002.909838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9170 -2.9059 -0.0209 3.4814

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3884 -146.6816 -135.5794 1.9115 0.9384 -0.4945

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