GENERAL INFO

Title: 000039397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26330
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: -731.459048335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4366 -0.2512 0.0000 0.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0592 -94.8933 -119.1974 -1.1507 0.0000 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -731.459034321 Eh
Zero-point correction 0.264890 Eh
Thermal correction to Energy 0.278804 Eh
Thermal correction to Enthalpy 0.279748 Eh
Thermal correction to Gibbs Free Energy 0.224668 Eh
Sum of electronic and zero-point Energies -731.194144 Eh
Sum of electronic and thermal Energies -731.180231 Eh
Sum of electronic and thermal Enthalpies -731.179286 Eh
Sum of electronic and thermal Free Energies -731.234366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4403 -0.2445 0.0000 0.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0750 -94.9333 -119.1971 -1.0889 0.0000 -0.0004

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