GENERAL INFO

Title: 000039659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1078.13155306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2599 1.9059 -0.7308 3.0453

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3408 -146.0752 -146.4728 -16.3020 3.1239 2.5922

JOB |

Energies

Energy Value Units
SCF Done: -1078.13156803 Eh
Zero-point correction 0.420064 Eh
Thermal correction to Energy 0.446165 Eh
Thermal correction to Enthalpy 0.447110 Eh
Thermal correction to Gibbs Free Energy 0.359278 Eh
Sum of electronic and zero-point Energies -1077.711504 Eh
Sum of electronic and thermal Energies -1077.685403 Eh
Sum of electronic and thermal Enthalpies -1077.684459 Eh
Sum of electronic and thermal Free Energies -1077.772290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2853 -1.5740 1.2551 3.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8962 -142.7725 -147.6781 -15.2500 4.4942 3.0039

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