GENERAL INFO

Title: 000175723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -885.502027213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0045 0.0848 0.3590 4.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5654 -115.7819 -123.3347 -0.3142 0.3432 2.1845

JOB |

Energies

Energy Value Units
SCF Done: -885.502015700 Eh
Zero-point correction 0.355969 Eh
Thermal correction to Energy 0.372451 Eh
Thermal correction to Enthalpy 0.373395 Eh
Thermal correction to Gibbs Free Energy 0.312166 Eh
Sum of electronic and zero-point Energies -885.146047 Eh
Sum of electronic and thermal Energies -885.129565 Eh
Sum of electronic and thermal Enthalpies -885.128621 Eh
Sum of electronic and thermal Free Energies -885.189850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0020 -0.0976 -0.3822 4.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3365 -115.7150 -123.4030 0.2860 -0.4733 2.0611

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