GENERAL INFO

Title: 000019351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -617.282162508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6614 -0.0795 -0.0574 0.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6589 -82.3425 -101.3984 -0.1903 1.1188 0.5176

JOB |

Energies

Energy Value Units
SCF Done: -617.282172745 Eh
Zero-point correction 0.246748 Eh
Thermal correction to Energy 0.259426 Eh
Thermal correction to Enthalpy 0.260370 Eh
Thermal correction to Gibbs Free Energy 0.207482 Eh
Sum of electronic and zero-point Energies -617.035425 Eh
Sum of electronic and thermal Energies -617.022747 Eh
Sum of electronic and thermal Enthalpies -617.021803 Eh
Sum of electronic and thermal Free Energies -617.074691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6624 -0.0782 0.0472 0.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8412 -82.3490 -101.3738 0.0941 1.3252 0.6120

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