GENERAL INFO

Title: 000086636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58440
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: -502.115301816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7604 0.2155 2.7460 2.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2985 -70.6228 -73.6772 2.4379 -6.2960 0.6121

JOB |

Energies

Energy Value Units
SCF Done: -502.115295146 Eh
Zero-point correction 0.217936 Eh
Thermal correction to Energy 0.230325 Eh
Thermal correction to Enthalpy 0.231269 Eh
Thermal correction to Gibbs Free Energy 0.176999 Eh
Sum of electronic and zero-point Energies -501.897359 Eh
Sum of electronic and thermal Energies -501.884970 Eh
Sum of electronic and thermal Enthalpies -501.884026 Eh
Sum of electronic and thermal Free Energies -501.938296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3903 1.1043 2.6062 2.8573

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9364 -71.6442 -71.2839 5.2164 4.7279 -0.9868

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