GENERAL INFO

Title: 000033044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22067
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: -428.176093531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3093 -0.2985 0.0592 0.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2372 -64.4019 -71.3623 0.1678 0.2016 2.2045

JOB |

Energies

Energy Value Units
SCF Done: -428.176097426 Eh
Zero-point correction 0.236743 Eh
Thermal correction to Energy 0.248819 Eh
Thermal correction to Enthalpy 0.249764 Eh
Thermal correction to Gibbs Free Energy 0.198500 Eh
Sum of electronic and zero-point Energies -427.939355 Eh
Sum of electronic and thermal Energies -427.927278 Eh
Sum of electronic and thermal Enthalpies -427.926334 Eh
Sum of electronic and thermal Free Energies -427.977597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3047 -0.3036 0.0571 0.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2442 -64.4768 -71.3335 0.1565 0.2296 2.2645

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