GENERAL INFO

Title: 000083367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -503.302894463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5091 1.4779 0.0081 2.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9256 -72.8359 -75.0333 6.9492 2.4468 -3.1491

JOB |

Energies

Energy Value Units
SCF Done: -503.302841126 Eh
Zero-point correction 0.241274 Eh
Thermal correction to Energy 0.253797 Eh
Thermal correction to Enthalpy 0.254741 Eh
Thermal correction to Gibbs Free Energy 0.202686 Eh
Sum of electronic and zero-point Energies -503.061567 Eh
Sum of electronic and thermal Energies -503.049044 Eh
Sum of electronic and thermal Enthalpies -503.048100 Eh
Sum of electronic and thermal Free Energies -503.100155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3615 -1.6041 0.1799 2.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2035 -73.3980 -75.7283 6.3987 -2.8177 3.1482

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