GENERAL INFO

Title: 000293175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O2
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: -810.382660308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2384 0.9657 0.8778 1.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2535 -104.9253 -116.7336 9.1515 1.9205 0.4545

JOB |

Energies

Energy Value Units
SCF Done: -810.382647290 Eh
Zero-point correction 0.346122 Eh
Thermal correction to Energy 0.364215 Eh
Thermal correction to Enthalpy 0.365159 Eh
Thermal correction to Gibbs Free Energy 0.301957 Eh
Sum of electronic and zero-point Energies -810.036525 Eh
Sum of electronic and thermal Energies -810.018432 Eh
Sum of electronic and thermal Enthalpies -810.017488 Eh
Sum of electronic and thermal Free Energies -810.080691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2340 -0.9923 0.8489 1.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4308 -104.6590 -116.8307 9.3118 -1.5808 -0.0335

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