GENERAL INFO

Title: 000040306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25730
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: -810.345670310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6117 4.3961 0.7833 4.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7977 -134.9201 -118.6711 -10.4459 0.6290 -3.7980

JOB |

Energies

Energy Value Units
SCF Done: -810.345680386 Eh
Zero-point correction 0.342056 Eh
Thermal correction to Energy 0.363263 Eh
Thermal correction to Enthalpy 0.364207 Eh
Thermal correction to Gibbs Free Energy 0.289791 Eh
Sum of electronic and zero-point Energies -810.003624 Eh
Sum of electronic and thermal Energies -809.982418 Eh
Sum of electronic and thermal Enthalpies -809.981473 Eh
Sum of electronic and thermal Free Energies -810.055889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7815 -4.4352 -0.1776 4.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0787 -136.4208 -117.8891 -8.3508 -2.6454 -0.5197

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