GENERAL INFO

Title: 000231299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H30O2
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: -1005.42677910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3190 0.5309 -0.6171 0.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8317 -143.9997 -140.9565 1.0529 -0.0746 0.2845

JOB |

Energies

Energy Value Units
SCF Done: -1005.42675854 Eh
Zero-point correction 0.462093 Eh
Thermal correction to Energy 0.488650 Eh
Thermal correction to Enthalpy 0.489594 Eh
Thermal correction to Gibbs Free Energy 0.401933 Eh
Sum of electronic and zero-point Energies -1004.964666 Eh
Sum of electronic and thermal Energies -1004.938108 Eh
Sum of electronic and thermal Enthalpies -1004.937164 Eh
Sum of electronic and thermal Free Energies -1005.024825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2195 0.6134 0.5833 0.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7638 -141.6320 -143.7344 1.4845 0.9608 -0.0770

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