GENERAL INFO

Title: 000143975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -502.068097097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3797 -1.5059 0.3057 1.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0502 -67.6559 -75.4210 -7.1413 -1.0733 -0.6172

JOB |

Energies

Energy Value Units
SCF Done: -502.068100956 Eh
Zero-point correction 0.218384 Eh
Thermal correction to Energy 0.230275 Eh
Thermal correction to Enthalpy 0.231219 Eh
Thermal correction to Gibbs Free Energy 0.180206 Eh
Sum of electronic and zero-point Energies -501.849717 Eh
Sum of electronic and thermal Energies -501.837826 Eh
Sum of electronic and thermal Enthalpies -501.836882 Eh
Sum of electronic and thermal Free Energies -501.887895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4057 -1.4973 0.3145 1.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7934 -68.0441 -75.4250 -7.0385 -0.9975 -0.6662

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