GENERAL INFO

Title: 000179545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22
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: -850.367817053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4428 -0.0463 -0.3492 0.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2252 -123.9959 -125.1620 -1.0224 0.0672 1.8423

JOB |

Energies

Energy Value Units
SCF Done: -850.367825198 Eh
Zero-point correction 0.369038 Eh
Thermal correction to Energy 0.388571 Eh
Thermal correction to Enthalpy 0.389516 Eh
Thermal correction to Gibbs Free Energy 0.317995 Eh
Sum of electronic and zero-point Energies -849.998787 Eh
Sum of electronic and thermal Energies -849.979254 Eh
Sum of electronic and thermal Enthalpies -849.978310 Eh
Sum of electronic and thermal Free Energies -850.049830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4706 -0.0528 0.3099 0.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9637 -123.6520 -125.7995 1.2494 0.1263 -1.4447

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