GENERAL INFO

Title: 000067247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -966.195226374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0180 0.0753 1.0834 1.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9110 -136.7074 -136.1350 7.6490 -0.4905 0.0880

JOB |

Energies

Energy Value Units
SCF Done: -966.195186346 Eh
Zero-point correction 0.434956 Eh
Thermal correction to Energy 0.458439 Eh
Thermal correction to Enthalpy 0.459383 Eh
Thermal correction to Gibbs Free Energy 0.383923 Eh
Sum of electronic and zero-point Energies -965.760230 Eh
Sum of electronic and thermal Energies -965.736747 Eh
Sum of electronic and thermal Enthalpies -965.735803 Eh
Sum of electronic and thermal Free Energies -965.811263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0154 -1.0860 0.0175 1.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6105 -135.9769 -137.0141 0.1648 7.6789 0.0170

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