GENERAL INFO

Title: 000027209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18663
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: -578.465004617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7328 -0.4852 -0.7889 6.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4933 -75.1973 -76.6945 -1.8727 -3.2321 -0.0883

JOB |

Energies

Energy Value Units
SCF Done: -578.464985702 Eh
Zero-point correction 0.246107 Eh
Thermal correction to Energy 0.258815 Eh
Thermal correction to Enthalpy 0.259759 Eh
Thermal correction to Gibbs Free Energy 0.208681 Eh
Sum of electronic and zero-point Energies -578.218878 Eh
Sum of electronic and thermal Energies -578.206171 Eh
Sum of electronic and thermal Enthalpies -578.205227 Eh
Sum of electronic and thermal Free Energies -578.256305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7219 -0.8354 0.5489 6.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5180 -75.4800 -76.5182 3.2797 -2.5708 0.2530

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