GENERAL INFO

Title: 000140739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72460
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: -617.209644325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1431 0.6641 -0.0399 1.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0835 -82.3790 -101.1897 -0.5751 0.2181 -1.2259

JOB |

Energies

Energy Value Units
SCF Done: -617.209704109 Eh
Zero-point correction 0.244878 Eh
Thermal correction to Energy 0.257964 Eh
Thermal correction to Enthalpy 0.258908 Eh
Thermal correction to Gibbs Free Energy 0.205963 Eh
Sum of electronic and zero-point Energies -616.964826 Eh
Sum of electronic and thermal Energies -616.951740 Eh
Sum of electronic and thermal Enthalpies -616.950796 Eh
Sum of electronic and thermal Free Energies -617.003741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0914 -0.7469 -0.0015 1.3225

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1804 -82.3733 -101.2712 -0.4097 -0.0187 -0.0303

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