GENERAL INFO

Title: 000061935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44638
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: -502.111250283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6935 2.7267 -0.4512 6.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6113 -70.2040 -72.0825 9.8607 -0.7323 -0.7144

JOB |

Energies

Energy Value Units
SCF Done: -502.111257625 Eh
Zero-point correction 0.220730 Eh
Thermal correction to Energy 0.231630 Eh
Thermal correction to Enthalpy 0.232574 Eh
Thermal correction to Gibbs Free Energy 0.184400 Eh
Sum of electronic and zero-point Energies -501.890527 Eh
Sum of electronic and thermal Energies -501.879628 Eh
Sum of electronic and thermal Enthalpies -501.878684 Eh
Sum of electronic and thermal Free Energies -501.926858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6425 2.8210 0.5098 6.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7959 -70.7965 -72.0936 -10.4491 -0.9206 0.5939

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