GENERAL INFO

Title: 000108809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85745
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: -502.074131864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8590 0.8997 1.4291 3.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6034 -69.6977 -68.7335 -2.6878 -3.3662 -1.3163

JOB |

Energies

Energy Value Units
SCF Done: -502.074080337 Eh
Zero-point correction 0.221549 Eh
Thermal correction to Energy 0.231274 Eh
Thermal correction to Enthalpy 0.232218 Eh
Thermal correction to Gibbs Free Energy 0.186173 Eh
Sum of electronic and zero-point Energies -501.852531 Eh
Sum of electronic and thermal Energies -501.842807 Eh
Sum of electronic and thermal Enthalpies -501.841862 Eh
Sum of electronic and thermal Free Energies -501.887908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9120 0.6403 1.4615 3.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7302 -69.2836 -68.9254 -1.7383 -3.4197 -1.2253

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