GENERAL INFO

Title: 000015564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11375
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: -731.462865693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3397 0.4071 0.0000 0.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9185 -93.6880 -119.1555 0.9245 0.0002 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -731.462865319 Eh
Zero-point correction 0.265258 Eh
Thermal correction to Energy 0.279180 Eh
Thermal correction to Enthalpy 0.280124 Eh
Thermal correction to Gibbs Free Energy 0.224959 Eh
Sum of electronic and zero-point Energies -731.197608 Eh
Sum of electronic and thermal Energies -731.183685 Eh
Sum of electronic and thermal Enthalpies -731.182741 Eh
Sum of electronic and thermal Free Energies -731.237906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3465 0.4013 0.0000 0.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9045 -93.7519 -119.1557 -0.9036 0.0002 -0.0004

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