GENERAL INFO

Title: 000174787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107267
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: -770.702176337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6072 -0.7552 0.0809 0.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5811 -101.6274 -123.4285 1.3674 -1.3188 0.9308

JOB |

Energies

Energy Value Units
SCF Done: -770.702193105 Eh
Zero-point correction 0.292582 Eh
Thermal correction to Energy 0.308059 Eh
Thermal correction to Enthalpy 0.309003 Eh
Thermal correction to Gibbs Free Energy 0.250788 Eh
Sum of electronic and zero-point Energies -770.409611 Eh
Sum of electronic and thermal Energies -770.394134 Eh
Sum of electronic and thermal Enthalpies -770.393190 Eh
Sum of electronic and thermal Free Energies -770.451405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6625 0.7075 0.0776 0.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4673 -101.9094 -123.4245 1.1928 1.2019 -1.1135

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