GENERAL INFO

Title: 000088619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56366
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: -770.696217890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3039 -0.8042 -0.0006 0.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3753 -99.2064 -125.3765 0.6059 0.0017 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -770.696221691 Eh
Zero-point correction 0.292644 Eh
Thermal correction to Energy 0.306547 Eh
Thermal correction to Enthalpy 0.307491 Eh
Thermal correction to Gibbs Free Energy 0.252536 Eh
Sum of electronic and zero-point Energies -770.403578 Eh
Sum of electronic and thermal Energies -770.389675 Eh
Sum of electronic and thermal Enthalpies -770.388731 Eh
Sum of electronic and thermal Free Energies -770.443686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3024 0.8048 -0.0006 0.8597

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3925 -99.3261 -125.3766 0.5568 -0.0017 -0.0003

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