GENERAL INFO

Title: 000111001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88709
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: -885.526580879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9177 1.4013 1.4547 2.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9687 -118.0566 -124.0367 3.2649 -2.0197 -0.6353

JOB |

Energies

Energy Value Units
SCF Done: -885.526517162 Eh
Zero-point correction 0.351884 Eh
Thermal correction to Energy 0.370878 Eh
Thermal correction to Enthalpy 0.371822 Eh
Thermal correction to Gibbs Free Energy 0.304300 Eh
Sum of electronic and zero-point Energies -885.174634 Eh
Sum of electronic and thermal Energies -885.155640 Eh
Sum of electronic and thermal Enthalpies -885.154695 Eh
Sum of electronic and thermal Free Energies -885.222218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8967 -1.6755 1.1634 2.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7659 -118.4729 -123.3440 2.5292 3.4183 1.7848

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