GENERAL INFO

Title: 000140720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72475
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: -578.422578624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3831 0.3766 -0.0547 1.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2304 -76.2858 -82.0628 8.5819 -0.7211 -0.4571

JOB |

Energies

Energy Value Units
SCF Done: -578.422602109 Eh
Zero-point correction 0.245820 Eh
Thermal correction to Energy 0.259685 Eh
Thermal correction to Enthalpy 0.260629 Eh
Thermal correction to Gibbs Free Energy 0.203287 Eh
Sum of electronic and zero-point Energies -578.176782 Eh
Sum of electronic and thermal Energies -578.162917 Eh
Sum of electronic and thermal Enthalpies -578.161973 Eh
Sum of electronic and thermal Free Energies -578.219315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3848 -0.3732 0.0292 1.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9059 -76.3327 -82.1010 -8.4604 0.0477 -0.0268

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