GENERAL INFO

Title: 000097660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62552
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: -578.432841470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8917 2.6136 -1.2717 3.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4318 -72.2363 -81.2830 -1.3532 -7.4968 -2.3364

JOB |

Energies

Energy Value Units
SCF Done: -578.432834309 Eh
Zero-point correction 0.245518 Eh
Thermal correction to Energy 0.259615 Eh
Thermal correction to Enthalpy 0.260559 Eh
Thermal correction to Gibbs Free Energy 0.202382 Eh
Sum of electronic and zero-point Energies -578.187316 Eh
Sum of electronic and thermal Energies -578.173219 Eh
Sum of electronic and thermal Enthalpies -578.172275 Eh
Sum of electronic and thermal Free Energies -578.230453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9315 -2.8205 0.5822 3.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8125 -71.9457 -81.9293 -0.0701 7.4958 0.0013

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