GENERAL INFO

Title: 000183473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1000.88499508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5335 0.4631 0.9607 1.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5994 -125.9967 -136.6281 -0.1221 3.1719 3.8768

JOB |

Energies

Energy Value Units
SCF Done: -1000.88496392 Eh
Zero-point correction 0.388627 Eh
Thermal correction to Energy 0.411763 Eh
Thermal correction to Enthalpy 0.412707 Eh
Thermal correction to Gibbs Free Energy 0.333733 Eh
Sum of electronic and zero-point Energies -1000.496337 Eh
Sum of electronic and thermal Energies -1000.473201 Eh
Sum of electronic and thermal Enthalpies -1000.472257 Eh
Sum of electronic and thermal Free Energies -1000.551231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6902 0.4790 0.6361 1.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4238 -124.9284 -138.4176 1.7439 2.3089 0.3483

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