GENERAL INFO

Title: 000118393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93106
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: -1040.14652086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7753 -4.4338 3.9180 6.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3386 -144.6260 -150.7840 -11.0695 13.2185 3.4219

JOB |

Energies

Energy Value Units
SCF Done: -1040.14649819 Eh
Zero-point correction 0.417907 Eh
Thermal correction to Energy 0.442049 Eh
Thermal correction to Enthalpy 0.442993 Eh
Thermal correction to Gibbs Free Energy 0.360078 Eh
Sum of electronic and zero-point Energies -1039.728591 Eh
Sum of electronic and thermal Energies -1039.704450 Eh
Sum of electronic and thermal Enthalpies -1039.703505 Eh
Sum of electronic and thermal Free Energies -1039.786420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8146 -5.8700 0.5798 6.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2253 -149.3545 -145.2647 -18.5079 3.8931 3.1001

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