GENERAL INFO

Title: 000096020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 2
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: -578.443174810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0744 -1.2849 -1.0899 1.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2795 -67.4559 -83.5533 -0.8540 -2.5652 -4.4324

JOB |

Energies

Energy Value Units
SCF Done: -578.443177769 Eh
Zero-point correction 0.243344 Eh
Thermal correction to Energy 0.256814 Eh
Thermal correction to Enthalpy 0.257758 Eh
Thermal correction to Gibbs Free Energy 0.204262 Eh
Sum of electronic and zero-point Energies -578.199834 Eh
Sum of electronic and thermal Energies -578.186364 Eh
Sum of electronic and thermal Enthalpies -578.185420 Eh
Sum of electronic and thermal Free Energies -578.238916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0758 -1.2962 -1.0763 1.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2368 -67.3705 -83.5279 -0.8782 -2.5077 -4.5266

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