GENERAL INFO

Title: 000066439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -887.664999130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5253 -0.1743 1.2995 1.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5947 -121.3139 -129.2061 14.2885 3.6059 -2.8862

JOB |

Energies

Energy Value Units
SCF Done: -887.664998905 Eh
Zero-point correction 0.383188 Eh
Thermal correction to Energy 0.402261 Eh
Thermal correction to Enthalpy 0.403205 Eh
Thermal correction to Gibbs Free Energy 0.337338 Eh
Sum of electronic and zero-point Energies -887.281810 Eh
Sum of electronic and thermal Energies -887.262738 Eh
Sum of electronic and thermal Enthalpies -887.261794 Eh
Sum of electronic and thermal Free Energies -887.327661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5251 -0.1876 -1.2977 1.4124

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8360 -121.1000 -129.2445 -14.2730 3.7061 2.7317

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