GENERAL INFO

Title: 000141054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73662
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: -616.015768349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3638 0.0020 0.0001 1.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7406 -87.2733 -93.0233 -0.0057 -0.0007 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -616.015768322 Eh
Zero-point correction 0.222692 Eh
Thermal correction to Energy 0.233991 Eh
Thermal correction to Enthalpy 0.234935 Eh
Thermal correction to Gibbs Free Energy 0.184962 Eh
Sum of electronic and zero-point Energies -615.793076 Eh
Sum of electronic and thermal Energies -615.781777 Eh
Sum of electronic and thermal Enthalpies -615.780833 Eh
Sum of electronic and thermal Free Energies -615.830807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3638 -0.0003 0.0000 1.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8029 -87.2732 -93.0234 -0.0102 -0.0001 0.0033

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