GENERAL INFO

Title: 000145225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79491
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: -502.075587682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1414 -0.9594 1.6313 1.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5048 -62.7213 -76.1000 -1.3539 5.9302 -1.8654

JOB |

Energies

Energy Value Units
SCF Done: -502.075585608 Eh
Zero-point correction 0.217178 Eh
Thermal correction to Energy 0.229009 Eh
Thermal correction to Enthalpy 0.229954 Eh
Thermal correction to Gibbs Free Energy 0.178444 Eh
Sum of electronic and zero-point Energies -501.858408 Eh
Sum of electronic and thermal Energies -501.846576 Eh
Sum of electronic and thermal Enthalpies -501.845632 Eh
Sum of electronic and thermal Free Energies -501.897141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1596 0.9796 1.6176 1.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5420 -62.7749 -76.1360 -1.2381 -5.7087 1.6393

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