GENERAL INFO

Title: 000182129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118390
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: -616.036537737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2706 0.0000 0.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4357 -81.0737 -100.3346 -0.0003 0.6514 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -616.036539606 Eh
Zero-point correction 0.222871 Eh
Thermal correction to Energy 0.234846 Eh
Thermal correction to Enthalpy 0.235790 Eh
Thermal correction to Gibbs Free Energy 0.185153 Eh
Sum of electronic and zero-point Energies -615.813669 Eh
Sum of electronic and thermal Energies -615.801694 Eh
Sum of electronic and thermal Enthalpies -615.800750 Eh
Sum of electronic and thermal Free Energies -615.851386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2706 0.0000 0.2706

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4258 -81.0629 -100.3443 0.0000 0.4712 0.0000

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