GENERAL INFO

Title: 000160888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20
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: -582.794037288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9165 -0.2144 -0.0695 0.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4700 -86.8804 -93.3238 0.3577 -2.7697 0.7214

JOB |

Energies

Energy Value Units
SCF Done: -582.794023490 Eh
Zero-point correction 0.310404 Eh
Thermal correction to Energy 0.322907 Eh
Thermal correction to Enthalpy 0.323851 Eh
Thermal correction to Gibbs Free Energy 0.272224 Eh
Sum of electronic and zero-point Energies -582.483620 Eh
Sum of electronic and thermal Energies -582.471117 Eh
Sum of electronic and thermal Enthalpies -582.470173 Eh
Sum of electronic and thermal Free Energies -582.521800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9148 0.2214 0.0702 0.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7166 -86.8949 -93.3193 -0.4334 2.7562 0.7588

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