GENERAL INFO

Title: 000029064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22648
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: -770.703426927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9864 -0.3999 0.0000 1.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3749 -101.2293 -125.3724 -1.7643 0.0014 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -770.703397149 Eh
Zero-point correction 0.292638 Eh
Thermal correction to Energy 0.308145 Eh
Thermal correction to Enthalpy 0.309089 Eh
Thermal correction to Gibbs Free Energy 0.249448 Eh
Sum of electronic and zero-point Energies -770.410759 Eh
Sum of electronic and thermal Energies -770.395252 Eh
Sum of electronic and thermal Enthalpies -770.394308 Eh
Sum of electronic and thermal Free Energies -770.453950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9980 0.3701 0.0000 1.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4496 -101.3645 -125.3712 -1.6019 -0.0014 -0.0006

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