GENERAL INFO

Title: 000181704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105992
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: -617.272920146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2586 0.3886 -0.0512 0.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7016 -82.4011 -101.1873 0.9698 0.8603 2.3563

JOB |

Energies

Energy Value Units
SCF Done: -617.272920292 Eh
Zero-point correction 0.246629 Eh
Thermal correction to Energy 0.259206 Eh
Thermal correction to Enthalpy 0.260150 Eh
Thermal correction to Gibbs Free Energy 0.207981 Eh
Sum of electronic and zero-point Energies -617.026292 Eh
Sum of electronic and thermal Energies -617.013714 Eh
Sum of electronic and thermal Enthalpies -617.012770 Eh
Sum of electronic and thermal Free Energies -617.064939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2700 0.3810 0.0493 0.4696

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6755 -82.5591 -101.1515 -0.9050 0.8195 -2.5185

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