GENERAL INFO

Title: 000177256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105113
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: -615.946816690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5129 -0.0133 -0.2175 0.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1193 -96.0456 -81.4867 1.5279 7.0449 3.6822

JOB |

Energies

Energy Value Units
SCF Done: -615.946821163 Eh
Zero-point correction 0.218831 Eh
Thermal correction to Energy 0.232544 Eh
Thermal correction to Enthalpy 0.233488 Eh
Thermal correction to Gibbs Free Energy 0.176011 Eh
Sum of electronic and zero-point Energies -615.727990 Eh
Sum of electronic and thermal Energies -615.714277 Eh
Sum of electronic and thermal Enthalpies -615.713333 Eh
Sum of electronic and thermal Free Energies -615.770810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5252 -0.1796 -0.0474 0.5570

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3347 -81.5709 -96.7714 6.4620 0.3667 1.4969

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