GENERAL INFO

Title: 000011064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 O 3
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: -923.561519422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5115 2.5918 -0.2796 3.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5183 -118.9383 -124.9061 -9.3568 18.9873 3.0478

JOB |

Energies

Energy Value Units
SCF Done: -923.561526994 Eh
Zero-point correction 0.359522 Eh
Thermal correction to Energy 0.378133 Eh
Thermal correction to Enthalpy 0.379077 Eh
Thermal correction to Gibbs Free Energy 0.313928 Eh
Sum of electronic and zero-point Energies -923.202005 Eh
Sum of electronic and thermal Energies -923.183394 Eh
Sum of electronic and thermal Enthalpies -923.182450 Eh
Sum of electronic and thermal Free Energies -923.247599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5092 2.5972 -0.2467 3.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6520 -118.9676 -125.1748 -9.1387 19.2048 3.1273

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