GENERAL INFO

Title: 000066650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39317
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: -964.912898010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2454 0.0035 -0.1066 1.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1499 -124.3031 -137.5304 12.7988 -3.6421 3.1802

JOB |

Energies

Energy Value Units
SCF Done: -964.912894773 Eh
Zero-point correction 0.415307 Eh
Thermal correction to Energy 0.436943 Eh
Thermal correction to Enthalpy 0.437887 Eh
Thermal correction to Gibbs Free Energy 0.366592 Eh
Sum of electronic and zero-point Energies -964.497588 Eh
Sum of electronic and thermal Energies -964.475952 Eh
Sum of electronic and thermal Enthalpies -964.475007 Eh
Sum of electronic and thermal Free Energies -964.546303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2471 0.0065 0.0874 1.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1477 -124.4915 -137.2352 -12.9413 -2.9655 -3.3551

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