GENERAL INFO

Title: 000241766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32O2
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: -1006.63050623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8969 -0.3985 -0.0114 2.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8879 -138.9587 -145.9587 -9.5827 22.8758 1.2527

JOB |

Energies

Energy Value Units
SCF Done: -1006.63050336 Eh
Zero-point correction 0.490784 Eh
Thermal correction to Energy 0.514233 Eh
Thermal correction to Enthalpy 0.515177 Eh
Thermal correction to Gibbs Free Energy 0.439022 Eh
Sum of electronic and zero-point Energies -1006.139719 Eh
Sum of electronic and thermal Energies -1006.116270 Eh
Sum of electronic and thermal Enthalpies -1006.115326 Eh
Sum of electronic and thermal Free Energies -1006.191481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8987 -0.3832 0.0287 2.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.0958 -139.1094 -146.1572 9.9904 23.1361 -1.4703

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