GENERAL INFO

Title: 000167675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103342
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: -964.916919838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4580 -0.6435 0.1894 2.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5863 -126.5825 -140.2069 -4.0294 -0.1734 -0.3376

JOB |

Energies

Energy Value Units
SCF Done: -964.916907240 Eh
Zero-point correction 0.414871 Eh
Thermal correction to Energy 0.436644 Eh
Thermal correction to Enthalpy 0.437588 Eh
Thermal correction to Gibbs Free Energy 0.366427 Eh
Sum of electronic and zero-point Energies -964.502037 Eh
Sum of electronic and thermal Energies -964.480264 Eh
Sum of electronic and thermal Enthalpies -964.479319 Eh
Sum of electronic and thermal Free Energies -964.550481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4519 0.6692 -0.1773 2.5477

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6226 -126.7245 -140.1959 4.1149 0.0584 -0.4910

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