GENERAL INFO

Title: 000124174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1002.02858207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3085 -3.2842 -0.2978 4.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8567 -122.5865 -141.9737 -0.4826 -1.6765 -0.1857

JOB |

Energies

Energy Value Units
SCF Done: -1002.02859254 Eh
Zero-point correction 0.415976 Eh
Thermal correction to Energy 0.436936 Eh
Thermal correction to Enthalpy 0.437880 Eh
Thermal correction to Gibbs Free Energy 0.367395 Eh
Sum of electronic and zero-point Energies -1001.612616 Eh
Sum of electronic and thermal Energies -1001.591657 Eh
Sum of electronic and thermal Enthalpies -1001.590713 Eh
Sum of electronic and thermal Free Energies -1001.661197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3038 -3.2946 0.2075 4.0255

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4346 -122.6132 -141.9554 0.2851 -1.6921 0.7705

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