GENERAL INFO

Title: 000096294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64434
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: -503.311750727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7026 1.4757 -0.1895 1.6454

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8151 -68.4159 -76.4999 -8.3248 3.6799 -3.4045

JOB |

Energies

Energy Value Units
SCF Done: -503.311792418 Eh
Zero-point correction 0.240717 Eh
Thermal correction to Energy 0.253596 Eh
Thermal correction to Enthalpy 0.254540 Eh
Thermal correction to Gibbs Free Energy 0.200352 Eh
Sum of electronic and zero-point Energies -503.071076 Eh
Sum of electronic and thermal Energies -503.058197 Eh
Sum of electronic and thermal Enthalpies -503.057252 Eh
Sum of electronic and thermal Free Energies -503.111441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7080 1.4138 0.4549 1.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0362 -69.7445 -75.2286 7.8236 5.1018 4.4894

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