GENERAL INFO

Title: 000190341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -732.646180489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0450 -0.5704 0.0142 0.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3589 -97.9944 -117.9051 0.6659 0.2378 -2.7440

JOB |

Energies

Energy Value Units
SCF Done: -732.646183089 Eh
Zero-point correction 0.287630 Eh
Thermal correction to Energy 0.301971 Eh
Thermal correction to Enthalpy 0.302916 Eh
Thermal correction to Gibbs Free Energy 0.247042 Eh
Sum of electronic and zero-point Energies -732.358553 Eh
Sum of electronic and thermal Energies -732.344212 Eh
Sum of electronic and thermal Enthalpies -732.343268 Eh
Sum of electronic and thermal Free Energies -732.399141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0423 -0.5706 -0.0143 0.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3501 -98.0676 -117.9043 -0.6592 0.1851 2.7591

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