GENERAL INFO

Title: 000088553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 4
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: -1116.42858601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0104 3.3734 -0.0033 3.3735

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9189 -160.5811 -145.1788 -0.1765 -42.5819 0.0734

JOB |

Energies

Energy Value Units
SCF Done: -1116.42857755 Eh
Zero-point correction 0.443666 Eh
Thermal correction to Energy 0.470388 Eh
Thermal correction to Enthalpy 0.471332 Eh
Thermal correction to Gibbs Free Energy 0.383426 Eh
Sum of electronic and zero-point Energies -1115.984911 Eh
Sum of electronic and thermal Energies -1115.958190 Eh
Sum of electronic and thermal Enthalpies -1115.957246 Eh
Sum of electronic and thermal Free Energies -1116.045151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0072 3.3736 -0.0166 3.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1098 -159.5404 -147.9873 -0.1370 -40.9661 0.0383

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