GENERAL INFO

Title: 000148927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14
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: -693.386397851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0491 0.1715 -0.0849 1.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8277 -91.8395 -112.2191 -1.0014 0.2946 -0.6827

JOB |

Energies

Energy Value Units
SCF Done: -693.386391074 Eh
Zero-point correction 0.259631 Eh
Thermal correction to Energy 0.272576 Eh
Thermal correction to Enthalpy 0.273520 Eh
Thermal correction to Gibbs Free Energy 0.220488 Eh
Sum of electronic and zero-point Energies -693.126760 Eh
Sum of electronic and thermal Energies -693.113815 Eh
Sum of electronic and thermal Enthalpies -693.112871 Eh
Sum of electronic and thermal Free Energies -693.165903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0498 0.1683 0.0832 1.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9720 -91.8369 -112.2307 0.9701 0.2781 0.4846

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