GENERAL INFO

Title: 000263754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167448
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: -810.314500917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1128 0.9017 -1.5384 1.7867

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5249 -116.6469 -113.8375 0.6039 -0.5726 -1.0225

JOB |

Energies

Energy Value Units
SCF Done: -810.314494760 Eh
Zero-point correction 0.345883 Eh
Thermal correction to Energy 0.364977 Eh
Thermal correction to Enthalpy 0.365922 Eh
Thermal correction to Gibbs Free Energy 0.298339 Eh
Sum of electronic and zero-point Energies -809.968612 Eh
Sum of electronic and thermal Energies -809.949517 Eh
Sum of electronic and thermal Enthalpies -809.948573 Eh
Sum of electronic and thermal Free Energies -810.016156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0802 1.7827 0.0953 1.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5265 -113.5834 -116.8718 0.6879 0.4758 -0.4531

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