GENERAL INFO

Title: 000175328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107158
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: -578.406423683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7875 0.0817 -3.4572 3.8928

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3470 -81.1259 -80.0860 5.4744 -1.3484 4.7284

JOB |

Energies

Energy Value Units
SCF Done: -578.406493774 Eh
Zero-point correction 0.242887 Eh
Thermal correction to Energy 0.256912 Eh
Thermal correction to Enthalpy 0.257856 Eh
Thermal correction to Gibbs Free Energy 0.202343 Eh
Sum of electronic and zero-point Energies -578.163607 Eh
Sum of electronic and thermal Energies -578.149582 Eh
Sum of electronic and thermal Enthalpies -578.148638 Eh
Sum of electronic and thermal Free Energies -578.204151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8333 -0.4581 -3.4036 3.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8281 -82.4282 -78.8425 5.3777 0.8713 -4.5891

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