GENERAL INFO

Title: 000028923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22734
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: -770.690332806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5059 -0.0569 0.3728 0.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0711 -109.8102 -112.5292 0.2004 4.9793 -0.1875

JOB |

Energies

Energy Value Units
SCF Done: -770.690341684 Eh
Zero-point correction 0.291228 Eh
Thermal correction to Energy 0.307149 Eh
Thermal correction to Enthalpy 0.308093 Eh
Thermal correction to Gibbs Free Energy 0.244798 Eh
Sum of electronic and zero-point Energies -770.399114 Eh
Sum of electronic and thermal Energies -770.383192 Eh
Sum of electronic and thermal Enthalpies -770.382248 Eh
Sum of electronic and thermal Free Energies -770.445544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5122 0.0589 0.3637 0.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2903 -109.8080 -112.3872 0.1707 -5.1263 0.1689

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