GENERAL INFO

Title: 000014543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9247
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: -502.096560401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4723 -1.1845 0.8700 1.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5268 -70.5630 -74.0891 -9.6544 2.6449 -1.7797

JOB |

Energies

Energy Value Units
SCF Done: -502.096561481 Eh
Zero-point correction 0.217304 Eh
Thermal correction to Energy 0.229853 Eh
Thermal correction to Enthalpy 0.230797 Eh
Thermal correction to Gibbs Free Energy 0.177465 Eh
Sum of electronic and zero-point Energies -501.879257 Eh
Sum of electronic and thermal Energies -501.866709 Eh
Sum of electronic and thermal Enthalpies -501.865765 Eh
Sum of electronic and thermal Free Energies -501.919096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4241 1.4808 -0.1058 1.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7624 -70.7063 -74.6932 -8.9771 3.7078 -0.9098

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