GENERAL INFO

Title: 000110369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 O 1
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: -503.305687633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2693 0.7076 0.9314 1.7260

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2374 -75.8907 -72.9844 0.4173 4.1245 -3.3545

JOB |

Energies

Energy Value Units
SCF Done: -503.305670777 Eh
Zero-point correction 0.241275 Eh
Thermal correction to Energy 0.254174 Eh
Thermal correction to Enthalpy 0.255118 Eh
Thermal correction to Gibbs Free Energy 0.201158 Eh
Sum of electronic and zero-point Energies -503.064396 Eh
Sum of electronic and thermal Energies -503.051497 Eh
Sum of electronic and thermal Enthalpies -503.050553 Eh
Sum of electronic and thermal Free Energies -503.104513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3083 0.7364 -0.8519 1.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5237 -75.0495 -74.4445 -1.0292 3.0782 3.2290

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