GENERAL INFO

Title: 000145623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16
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: -428.125429809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2686 -0.0001 0.2409 0.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3330 -66.2533 -68.7863 0.0000 -0.5863 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -428.125434705 Eh
Zero-point correction 0.239770 Eh
Thermal correction to Energy 0.249089 Eh
Thermal correction to Enthalpy 0.250033 Eh
Thermal correction to Gibbs Free Energy 0.206206 Eh
Sum of electronic and zero-point Energies -427.885664 Eh
Sum of electronic and thermal Energies -427.876346 Eh
Sum of electronic and thermal Enthalpies -427.875401 Eh
Sum of electronic and thermal Free Energies -427.919229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2745 0.0000 -0.2339 0.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3271 -66.2534 -68.8102 0.0000 -0.5428 0.0000

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