GENERAL INFO

Title: 000055392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -926.936787680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.0021 -0.0018 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7834 -129.9167 -124.4752 11.4692 -14.4472 -12.0867

JOB |

Energies

Energy Value Units
SCF Done: -926.936704727 Eh
Zero-point correction 0.406235 Eh
Thermal correction to Energy 0.429643 Eh
Thermal correction to Enthalpy 0.430587 Eh
Thermal correction to Gibbs Free Energy 0.353204 Eh
Sum of electronic and zero-point Energies -926.530470 Eh
Sum of electronic and thermal Energies -926.507062 Eh
Sum of electronic and thermal Enthalpies -926.506118 Eh
Sum of electronic and thermal Free Energies -926.583501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.0019 -0.0020 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7820 -127.2493 -127.1477 13.0671 -13.0192 -12.3889

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