GENERAL INFO

Title: 000068444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43506
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: -770.717376583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1903 0.5771 -0.0020 0.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2949 -101.1767 -125.2760 1.4741 -0.1022 -0.1426

JOB |

Energies

Energy Value Units
SCF Done: -770.717393049 Eh
Zero-point correction 0.291433 Eh
Thermal correction to Energy 0.307438 Eh
Thermal correction to Enthalpy 0.308382 Eh
Thermal correction to Gibbs Free Energy 0.248073 Eh
Sum of electronic and zero-point Energies -770.425960 Eh
Sum of electronic and thermal Energies -770.409955 Eh
Sum of electronic and thermal Enthalpies -770.409011 Eh
Sum of electronic and thermal Free Energies -770.469320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1795 -0.5805 0.0008 0.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2492 -101.2723 -125.2769 1.3627 -0.0093 -0.0065

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