GENERAL INFO

Title: 000001252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 O 3
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: -1040.08116799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7335 -5.2424 -1.0568 6.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6370 -151.1704 -144.8303 -14.3142 -6.2547 -2.1750

JOB |

Energies

Energy Value Units
SCF Done: -1040.08116531 Eh
Zero-point correction 0.419044 Eh
Thermal correction to Energy 0.441521 Eh
Thermal correction to Enthalpy 0.442465 Eh
Thermal correction to Gibbs Free Energy 0.369793 Eh
Sum of electronic and zero-point Energies -1039.662121 Eh
Sum of electronic and thermal Energies -1039.639645 Eh
Sum of electronic and thermal Enthalpies -1039.638700 Eh
Sum of electronic and thermal Free Energies -1039.711372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5939 5.2856 1.1856 6.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3225 -152.0502 -145.1733 14.3698 6.4334 -2.8285

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