GENERAL INFO

Title: 000220357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O3
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: -885.543852080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2583 2.6926 0.0321 2.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5235 -121.7472 -116.6793 1.8157 1.7536 -1.2842

JOB |

Energies

Energy Value Units
SCF Done: -885.543818587 Eh
Zero-point correction 0.353814 Eh
Thermal correction to Energy 0.372264 Eh
Thermal correction to Enthalpy 0.373208 Eh
Thermal correction to Gibbs Free Energy 0.309518 Eh
Sum of electronic and zero-point Energies -885.190005 Eh
Sum of electronic and thermal Energies -885.171555 Eh
Sum of electronic and thermal Enthalpies -885.170610 Eh
Sum of electronic and thermal Free Energies -885.234301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2302 2.6991 -0.1926 2.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2522 -121.5393 -116.8604 -1.3232 1.8191 1.6218

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