GENERAL INFO

Title: 000086812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 O 1
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: -925.502169760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0056 1.3236 -3.2970 3.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4851 -142.2242 -130.0644 0.1278 -0.0304 -1.3667

JOB |

Energies

Energy Value Units
SCF Done: -925.502192896 Eh
Zero-point correction 0.371497 Eh
Thermal correction to Energy 0.392891 Eh
Thermal correction to Enthalpy 0.393835 Eh
Thermal correction to Gibbs Free Energy 0.317655 Eh
Sum of electronic and zero-point Energies -925.130696 Eh
Sum of electronic and thermal Energies -925.109302 Eh
Sum of electronic and thermal Enthalpies -925.108358 Eh
Sum of electronic and thermal Free Energies -925.184538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0014 -3.5526 0.0458 3.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4800 -130.6824 -141.5862 0.0201 0.0063 3.9023

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