GENERAL INFO

Title: 000092945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59695
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: -1003.23419073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0535 1.3454 -2.4898 6.6824

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5169 -143.5812 -137.3039 4.2424 17.7572 0.3123

JOB |

Energies

Energy Value Units
SCF Done: -1003.23421984 Eh
Zero-point correction 0.431088 Eh
Thermal correction to Energy 0.456140 Eh
Thermal correction to Enthalpy 0.457084 Eh
Thermal correction to Gibbs Free Energy 0.375309 Eh
Sum of electronic and zero-point Energies -1002.803132 Eh
Sum of electronic and thermal Energies -1002.778080 Eh
Sum of electronic and thermal Enthalpies -1002.777136 Eh
Sum of electronic and thermal Free Energies -1002.858910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1015 1.3235 2.3801 6.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4879 -143.7073 -136.8641 -3.9184 17.7397 -0.0334

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