GENERAL INFO

Title: 000135842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70107
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: -502.068613605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6521 0.2790 1.9104 2.5411

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5974 -65.1969 -77.6069 -1.4873 -13.5635 0.2599

JOB |

Energies

Energy Value Units
SCF Done: -502.068604145 Eh
Zero-point correction 0.218392 Eh
Thermal correction to Energy 0.229718 Eh
Thermal correction to Enthalpy 0.230662 Eh
Thermal correction to Gibbs Free Energy 0.179155 Eh
Sum of electronic and zero-point Energies -501.850212 Eh
Sum of electronic and thermal Energies -501.838886 Eh
Sum of electronic and thermal Enthalpies -501.837942 Eh
Sum of electronic and thermal Free Energies -501.889449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6346 0.3353 -1.9164 2.5411

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1326 -65.1718 -77.8707 1.8581 -13.3554 0.0991

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