GENERAL INFO

Title: 000078245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -579.626359363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2699 0.8288 0.9993 2.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3822 -80.8973 -82.3683 -6.7558 -2.4414 -0.3344

JOB |

Energies

Energy Value Units
SCF Done: -579.626382491 Eh
Zero-point correction 0.264502 Eh
Thermal correction to Energy 0.280705 Eh
Thermal correction to Enthalpy 0.281649 Eh
Thermal correction to Gibbs Free Energy 0.218294 Eh
Sum of electronic and zero-point Energies -579.361880 Eh
Sum of electronic and thermal Energies -579.345678 Eh
Sum of electronic and thermal Enthalpies -579.344734 Eh
Sum of electronic and thermal Free Energies -579.408088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2682 -1.2948 0.1284 2.6149

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8594 -82.0302 -81.3153 -6.7102 -3.0207 0.6950

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