GENERAL INFO

Title: 000098132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62127
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: -578.471521050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3310 -0.5475 -0.9465 1.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2986 -77.8346 -80.8125 3.0137 5.3786 -1.7363

JOB |

Energies

Energy Value Units
SCF Done: -578.471433715 Eh
Zero-point correction 0.250678 Eh
Thermal correction to Energy 0.261785 Eh
Thermal correction to Enthalpy 0.262729 Eh
Thermal correction to Gibbs Free Energy 0.211825 Eh
Sum of electronic and zero-point Energies -578.220756 Eh
Sum of electronic and thermal Energies -578.209649 Eh
Sum of electronic and thermal Enthalpies -578.208705 Eh
Sum of electronic and thermal Free Energies -578.259609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3110 -0.6359 0.9191 1.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0395 -78.2582 -80.6342 -3.3473 5.0833 2.0731

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