GENERAL INFO

Title: 000158133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 2
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: -928.101589967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -1.0146 0.7587 1.2669

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3013 -131.8677 -130.7994 1.4353 -0.4529 2.1459

JOB |

Energies

Energy Value Units
SCF Done: -928.101601273 Eh
Zero-point correction 0.426279 Eh
Thermal correction to Energy 0.451325 Eh
Thermal correction to Enthalpy 0.452269 Eh
Thermal correction to Gibbs Free Energy 0.368313 Eh
Sum of electronic and zero-point Energies -927.675322 Eh
Sum of electronic and thermal Energies -927.650277 Eh
Sum of electronic and thermal Enthalpies -927.649332 Eh
Sum of electronic and thermal Free Energies -927.733288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0157 0.5925 -1.1196 1.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3578 -130.0945 -132.9383 -1.4421 1.1853 1.9497

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