GENERAL INFO

Title: 000110925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88756
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: -966.182743084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1608 1.6341 -2.6293 3.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2573 -136.9166 -130.0157 -9.1128 3.8854 4.8779

JOB |

Energies

Energy Value Units
SCF Done: -966.182736614 Eh
Zero-point correction 0.435367 Eh
Thermal correction to Energy 0.458804 Eh
Thermal correction to Enthalpy 0.459748 Eh
Thermal correction to Gibbs Free Energy 0.378185 Eh
Sum of electronic and zero-point Energies -965.747369 Eh
Sum of electronic and thermal Energies -965.723933 Eh
Sum of electronic and thermal Enthalpies -965.722989 Eh
Sum of electronic and thermal Free Energies -965.804552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1671 -1.5658 2.6702 3.1000

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3534 -136.6776 -130.2923 9.0355 -4.2585 5.1234

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