GENERAL INFO

Title: 000036512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -696.958115107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1309 0.6131 0.0738 0.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6519 -105.1324 -107.1547 -1.0128 -2.1925 -2.3831

JOB |

Energies

Energy Value Units
SCF Done: -696.958086182 Eh
Zero-point correction 0.323076 Eh
Thermal correction to Energy 0.339248 Eh
Thermal correction to Enthalpy 0.340192 Eh
Thermal correction to Gibbs Free Energy 0.280109 Eh
Sum of electronic and zero-point Energies -696.635010 Eh
Sum of electronic and thermal Energies -696.618838 Eh
Sum of electronic and thermal Enthalpies -696.617894 Eh
Sum of electronic and thermal Free Energies -696.677977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1459 -0.6125 0.0439 0.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5915 -105.5326 -106.9529 -0.9302 2.0400 2.5251

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