GENERAL INFO

Title: 000140664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18
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: -695.479807853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0144 -0.0050 0.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5102 -107.2689 -107.2726 -0.0173 0.0011 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -695.479801326 Eh
Zero-point correction 0.287515 Eh
Thermal correction to Energy 0.308612 Eh
Thermal correction to Enthalpy 0.309557 Eh
Thermal correction to Gibbs Free Energy 0.236342 Eh
Sum of electronic and zero-point Energies -695.192287 Eh
Sum of electronic and thermal Energies -695.171189 Eh
Sum of electronic and thermal Enthalpies -695.170245 Eh
Sum of electronic and thermal Free Energies -695.243459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0092 0.0119 0.0151

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5079 -107.2683 -107.2732 0.0196 -0.0136 -0.0013

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