GENERAL INFO

Title: 000143298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75719
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: -696.945133303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6580 -99.9128 -110.9759 5.3675 7.4132 -4.2395

JOB |

Energies

Energy Value Units
SCF Done: -696.945185947 Eh
Zero-point correction 0.324663 Eh
Thermal correction to Energy 0.340077 Eh
Thermal correction to Enthalpy 0.341021 Eh
Thermal correction to Gibbs Free Energy 0.283579 Eh
Sum of electronic and zero-point Energies -696.620523 Eh
Sum of electronic and thermal Energies -696.605109 Eh
Sum of electronic and thermal Enthalpies -696.604165 Eh
Sum of electronic and thermal Free Energies -696.661607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0002 -100.6523 -111.8926 -5.0823 6.7339 4.7852

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