GENERAL INFO

Title: 000060470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 O 2
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: -810.191003987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2215 -0.9841 1.6517 2.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9094 -122.2970 -112.0201 0.9474 6.3436 -0.8200

JOB |

Energies

Energy Value Units
SCF Done: -810.191010792 Eh
Zero-point correction 0.337951 Eh
Thermal correction to Energy 0.361357 Eh
Thermal correction to Enthalpy 0.362301 Eh
Thermal correction to Gibbs Free Energy 0.279309 Eh
Sum of electronic and zero-point Energies -809.853060 Eh
Sum of electronic and thermal Energies -809.829654 Eh
Sum of electronic and thermal Enthalpies -809.828709 Eh
Sum of electronic and thermal Free Energies -809.911702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2040 -1.1153 1.5798 2.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8056 -121.6827 -112.2436 1.4327 7.2465 -1.7839

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