GENERAL INFO

Title: 000142061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72898
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: -615.956379549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.2358 0.0000 0.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5485 -80.2958 -102.2259 -0.0003 0.7769 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -615.956376372 Eh
Zero-point correction 0.220071 Eh
Thermal correction to Energy 0.233454 Eh
Thermal correction to Enthalpy 0.234398 Eh
Thermal correction to Gibbs Free Energy 0.179078 Eh
Sum of electronic and zero-point Energies -615.736305 Eh
Sum of electronic and thermal Energies -615.722922 Eh
Sum of electronic and thermal Enthalpies -615.721978 Eh
Sum of electronic and thermal Free Energies -615.777298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2358 0.0000 0.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5255 -80.2700 -102.2488 0.0000 -0.2368 -0.0001

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