GENERAL INFO

Title: 000085376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -849.197635060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2339 -0.0839 -0.1505 0.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2767 -114.1872 -137.1695 0.7593 -0.7864 -0.5971

JOB |

Energies

Energy Value Units
SCF Done: -849.197685368 Eh
Zero-point correction 0.348798 Eh
Thermal correction to Energy 0.366853 Eh
Thermal correction to Enthalpy 0.367797 Eh
Thermal correction to Gibbs Free Energy 0.303169 Eh
Sum of electronic and zero-point Energies -848.848887 Eh
Sum of electronic and thermal Energies -848.830832 Eh
Sum of electronic and thermal Enthalpies -848.829888 Eh
Sum of electronic and thermal Free Energies -848.894517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2422 0.0619 0.1482 0.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1493 -114.3795 -137.1429 -0.8245 0.9797 -0.8643

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