GENERAL INFO

Title: 000025296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17636
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: -926.942451855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0001 0.0000 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4662 -137.9722 -119.7358 -3.8986 17.5360 -5.9136

JOB |

Energies

Energy Value Units
SCF Done: -926.942410085 Eh
Zero-point correction 0.405484 Eh
Thermal correction to Energy 0.429355 Eh
Thermal correction to Enthalpy 0.430299 Eh
Thermal correction to Gibbs Free Energy 0.350518 Eh
Sum of electronic and zero-point Energies -926.536926 Eh
Sum of electronic and thermal Energies -926.513055 Eh
Sum of electronic and thermal Enthalpies -926.512111 Eh
Sum of electronic and thermal Free Energies -926.591893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.0001 0.0000 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0243 -137.2064 -119.9426 4.8393 -17.1550 -7.0894

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