GENERAL INFO

Title: 000123326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91433
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: -695.741672015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0881 0.5959 0.0026 0.6024

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6826 -94.4514 -114.2615 0.1597 0.0104 0.0243

JOB |

Energies

Energy Value Units
SCF Done: -695.741560598 Eh
Zero-point correction 0.302314 Eh
Thermal correction to Energy 0.316657 Eh
Thermal correction to Enthalpy 0.317601 Eh
Thermal correction to Gibbs Free Energy 0.262397 Eh
Sum of electronic and zero-point Energies -695.439247 Eh
Sum of electronic and thermal Energies -695.424904 Eh
Sum of electronic and thermal Enthalpies -695.423959 Eh
Sum of electronic and thermal Free Energies -695.479164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1291 0.5879 -0.0026 0.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6929 -94.5967 -114.2616 -0.0158 0.0024 -0.0234

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