GENERAL INFO

Title: 000183474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 O 3
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: -1079.38705823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4491 0.2571 -1.1477 1.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8092 -140.3608 -146.8890 0.8664 3.3761 -4.7803

JOB |

Energies

Energy Value Units
SCF Done: -1079.38701404 Eh
Zero-point correction 0.444543 Eh
Thermal correction to Energy 0.470465 Eh
Thermal correction to Enthalpy 0.471409 Eh
Thermal correction to Gibbs Free Energy 0.385852 Eh
Sum of electronic and zero-point Energies -1078.942472 Eh
Sum of electronic and thermal Energies -1078.916549 Eh
Sum of electronic and thermal Enthalpies -1078.915605 Eh
Sum of electronic and thermal Free Energies -1079.001162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5564 0.6656 0.7876 1.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9926 -137.8067 -150.0199 1.0494 2.8934 0.2507

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