GENERAL INFO

Title: 000143883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -658.896055294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4938 -0.0506 0.0358 0.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6519 -100.4778 -99.5711 -0.2065 3.6988 1.6120

JOB |

Energies

Energy Value Units
SCF Done: -658.896039566 Eh
Zero-point correction 0.317237 Eh
Thermal correction to Energy 0.333637 Eh
Thermal correction to Enthalpy 0.334581 Eh
Thermal correction to Gibbs Free Energy 0.269492 Eh
Sum of electronic and zero-point Energies -658.578802 Eh
Sum of electronic and thermal Energies -658.562403 Eh
Sum of electronic and thermal Enthalpies -658.561458 Eh
Sum of electronic and thermal Free Energies -658.626547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4963 0.0342 -0.0059 0.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3639 -100.2719 -100.2432 -0.3139 -3.3662 1.7480

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