GENERAL INFO

Title: 000019793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15316
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: -696.953896090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0294 0.4633 -0.1341 0.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0604 -102.8696 -107.2061 -1.7843 2.1713 -2.5924

JOB |

Energies

Energy Value Units
SCF Done: -696.953935689 Eh
Zero-point correction 0.322999 Eh
Thermal correction to Energy 0.339127 Eh
Thermal correction to Enthalpy 0.340071 Eh
Thermal correction to Gibbs Free Energy 0.280562 Eh
Sum of electronic and zero-point Energies -696.630936 Eh
Sum of electronic and thermal Energies -696.614809 Eh
Sum of electronic and thermal Enthalpies -696.613865 Eh
Sum of electronic and thermal Free Energies -696.673373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0493 0.4657 0.1191 0.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1725 -102.5874 -107.4438 1.8890 1.9275 2.4930

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