GENERAL INFO

Title: 000119043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1005.27911089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0050 1.9362 0.3090 1.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2290 -146.8301 -143.6790 -0.7196 7.8709 0.5033

JOB |

Energies

Energy Value Units
SCF Done: -1005.27907932 Eh
Zero-point correction 0.463310 Eh
Thermal correction to Energy 0.487099 Eh
Thermal correction to Enthalpy 0.488043 Eh
Thermal correction to Gibbs Free Energy 0.412878 Eh
Sum of electronic and zero-point Energies -1004.815770 Eh
Sum of electronic and thermal Energies -1004.791980 Eh
Sum of electronic and thermal Enthalpies -1004.791036 Eh
Sum of electronic and thermal Free Energies -1004.866202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0071 1.9121 0.4320 1.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5477 -146.9950 -143.2957 -1.3064 8.0215 0.2773

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