GENERAL INFO

Title: 000170652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102302
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: -966.158428354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9125 -0.2484 0.0211 7.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2609 -132.6127 -138.9115 -6.3870 4.4101 2.2121

JOB |

Energies

Energy Value Units
SCF Done: -966.158407893 Eh
Zero-point correction 0.437490 Eh
Thermal correction to Energy 0.459695 Eh
Thermal correction to Enthalpy 0.460639 Eh
Thermal correction to Gibbs Free Energy 0.388693 Eh
Sum of electronic and zero-point Energies -965.720918 Eh
Sum of electronic and thermal Energies -965.698713 Eh
Sum of electronic and thermal Enthalpies -965.697769 Eh
Sum of electronic and thermal Free Energies -965.769715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9150 0.1429 -0.0137 7.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2255 -132.7364 -138.9958 -6.8479 -4.4122 -2.2438

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