GENERAL INFO

Title: 000067388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -964.874090801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9723 -1.0176 -0.5824 5.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8625 -132.2681 -134.2224 4.5956 -15.6957 2.4019

JOB |

Energies

Energy Value Units
SCF Done: -964.874128981 Eh
Zero-point correction 0.414841 Eh
Thermal correction to Energy 0.436184 Eh
Thermal correction to Enthalpy 0.437129 Eh
Thermal correction to Gibbs Free Energy 0.366552 Eh
Sum of electronic and zero-point Energies -964.459288 Eh
Sum of electronic and thermal Energies -964.437945 Eh
Sum of electronic and thermal Enthalpies -964.437000 Eh
Sum of electronic and thermal Free Energies -964.507577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9805 0.9533 -0.6220 5.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2112 -132.6311 -133.5558 6.2797 15.0350 -2.4973

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