GENERAL INFO

Title: 000180380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 O 1
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: -851.779082631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3682 1.4453 -0.5143 1.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5954 -117.5513 -129.3252 -4.4394 2.0869 -2.9433

JOB |

Energies

Energy Value Units
SCF Done: -851.779012238 Eh
Zero-point correction 0.404576 Eh
Thermal correction to Energy 0.425169 Eh
Thermal correction to Enthalpy 0.426113 Eh
Thermal correction to Gibbs Free Energy 0.351508 Eh
Sum of electronic and zero-point Energies -851.374436 Eh
Sum of electronic and thermal Energies -851.353844 Eh
Sum of electronic and thermal Enthalpies -851.352900 Eh
Sum of electronic and thermal Free Energies -851.427504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3387 -1.5335 -0.1510 1.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4985 -116.8609 -130.0865 -5.1505 -0.7507 -0.5043

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