GENERAL INFO

Title: 000011939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6801
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: -617.281101375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9766 -82.8723 -100.9730 0.5267 -0.1156 0.8769

JOB |

Energies

Energy Value Units
SCF Done: -617.281097573 Eh
Zero-point correction 0.245119 Eh
Thermal correction to Energy 0.258314 Eh
Thermal correction to Enthalpy 0.259259 Eh
Thermal correction to Gibbs Free Energy 0.205771 Eh
Sum of electronic and zero-point Energies -617.035979 Eh
Sum of electronic and thermal Energies -617.022783 Eh
Sum of electronic and thermal Enthalpies -617.021839 Eh
Sum of electronic and thermal Free Energies -617.075327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9563 -82.8491 -101.0165 -0.3742 -0.0005 -0.0047

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