GENERAL INFO

Title: 000185056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 O 4
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: -959.469814930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0358 2.8512 3.0897 4.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0370 -119.5987 -125.3508 -9.6797 -1.2895 -4.6442

JOB |

Energies

Energy Value Units
SCF Done: -959.469830900 Eh
Zero-point correction 0.332016 Eh
Thermal correction to Energy 0.353290 Eh
Thermal correction to Enthalpy 0.354234 Eh
Thermal correction to Gibbs Free Energy 0.279926 Eh
Sum of electronic and zero-point Energies -959.137815 Eh
Sum of electronic and thermal Energies -959.116541 Eh
Sum of electronic and thermal Enthalpies -959.115597 Eh
Sum of electronic and thermal Free Energies -959.189905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7252 -3.4061 2.5740 4.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9806 -122.9807 -124.3569 -8.1717 -0.7087 5.4617

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