GENERAL INFO

Title: 000038907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12
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: -616.031392883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2448 -0.0002 -0.4159 0.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1660 -81.0880 -95.4679 0.0037 -1.3310 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -616.031395221 Eh
Zero-point correction 0.224519 Eh
Thermal correction to Energy 0.234844 Eh
Thermal correction to Enthalpy 0.235788 Eh
Thermal correction to Gibbs Free Energy 0.188790 Eh
Sum of electronic and zero-point Energies -615.806877 Eh
Sum of electronic and thermal Energies -615.796551 Eh
Sum of electronic and thermal Enthalpies -615.795607 Eh
Sum of electronic and thermal Free Energies -615.842606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2463 -0.0002 0.4149 0.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1714 -81.0879 -95.4767 -0.0038 -1.2832 0.0015

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