GENERAL INFO

Title: 000077695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14
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: -731.442103997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 0.1783 0.1912 0.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3240 -96.1930 -116.0602 -0.4015 2.1402 -0.8782

JOB |

Energies

Energy Value Units
SCF Done: -731.442103217 Eh
Zero-point correction 0.264523 Eh
Thermal correction to Energy 0.278347 Eh
Thermal correction to Enthalpy 0.279292 Eh
Thermal correction to Gibbs Free Energy 0.224810 Eh
Sum of electronic and zero-point Energies -731.177580 Eh
Sum of electronic and thermal Energies -731.163756 Eh
Sum of electronic and thermal Enthalpies -731.162812 Eh
Sum of electronic and thermal Free Energies -731.217294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 -0.1762 0.1931 0.2615

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2990 -96.2081 -116.0963 -0.4286 -2.0894 0.6345

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