GENERAL INFO

Title: 000197865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -808.770653819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0138 -0.2605 -0.0064 1.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6436 -106.8096 -129.5964 -1.2909 -0.1659 0.2707

JOB |

Energies

Energy Value Units
SCF Done: -808.770662589 Eh
Zero-point correction 0.299971 Eh
Thermal correction to Energy 0.314429 Eh
Thermal correction to Enthalpy 0.315373 Eh
Thermal correction to Gibbs Free Energy 0.258601 Eh
Sum of electronic and zero-point Energies -808.470691 Eh
Sum of electronic and thermal Energies -808.456234 Eh
Sum of electronic and thermal Enthalpies -808.455290 Eh
Sum of electronic and thermal Free Energies -808.512062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0172 0.2470 0.0019 1.0468

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7731 -106.8467 -129.6003 -1.1891 0.0006 -0.0015

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