GENERAL INFO

Title: 000135543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -692.194433111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0798 -0.0947 -0.0231 0.1260

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5152 -88.9902 -111.9694 -0.0556 -1.3811 1.5831

JOB |

Energies

Energy Value Units
SCF Done: -692.194452245 Eh
Zero-point correction 0.236408 Eh
Thermal correction to Energy 0.249097 Eh
Thermal correction to Enthalpy 0.250041 Eh
Thermal correction to Gibbs Free Energy 0.197767 Eh
Sum of electronic and zero-point Energies -691.958044 Eh
Sum of electronic and thermal Energies -691.945356 Eh
Sum of electronic and thermal Enthalpies -691.944411 Eh
Sum of electronic and thermal Free Energies -691.996686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0949 0.0806 -0.0197 0.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5348 -88.8391 -112.0918 -0.1810 1.0195 -0.7223

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