GENERAL INFO

Title: 000142453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76375
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: -428.112942408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3556 -1.0422 -0.0016 1.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7045 -66.5157 -70.1718 -0.8501 -0.3267 0.0405

JOB |

Energies

Energy Value Units
SCF Done: -428.112942224 Eh
Zero-point correction 0.233547 Eh
Thermal correction to Energy 0.246035 Eh
Thermal correction to Enthalpy 0.246980 Eh
Thermal correction to Gibbs Free Energy 0.196517 Eh
Sum of electronic and zero-point Energies -427.879395 Eh
Sum of electronic and thermal Energies -427.866907 Eh
Sum of electronic and thermal Enthalpies -427.865963 Eh
Sum of electronic and thermal Free Energies -427.916426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1518 -1.0907 0.0097 1.1013

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4771 -66.8126 -70.1867 0.2853 -0.0057 -0.0256

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