GENERAL INFO

Title: 000038927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16
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: -770.719426613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9005 0.1575 -0.0052 0.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2125 -99.9251 -125.2574 -0.6817 -0.1115 -0.2532

JOB |

Energies

Energy Value Units
SCF Done: -770.719457120 Eh
Zero-point correction 0.292299 Eh
Thermal correction to Energy 0.308087 Eh
Thermal correction to Enthalpy 0.309031 Eh
Thermal correction to Gibbs Free Energy 0.249503 Eh
Sum of electronic and zero-point Energies -770.427158 Eh
Sum of electronic and thermal Energies -770.411370 Eh
Sum of electronic and thermal Enthalpies -770.410426 Eh
Sum of electronic and thermal Free Energies -770.469954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8983 0.1699 0.0005 0.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3167 -99.9455 -125.2613 -0.6825 0.0000 0.0028

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