GENERAL INFO

Title: 000148026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80479
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: -693.397093466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3862 0.5968 -0.0244 0.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3581 -90.7021 -111.7400 -1.0230 0.1917 -0.2555

JOB |

Energies

Energy Value Units
SCF Done: -693.397103853 Eh
Zero-point correction 0.259975 Eh
Thermal correction to Energy 0.272790 Eh
Thermal correction to Enthalpy 0.273734 Eh
Thermal correction to Gibbs Free Energy 0.220942 Eh
Sum of electronic and zero-point Energies -693.137129 Eh
Sum of electronic and thermal Energies -693.124314 Eh
Sum of electronic and thermal Enthalpies -693.123370 Eh
Sum of electronic and thermal Free Energies -693.176161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3914 0.5934 0.0241 0.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3586 -90.7512 -111.7403 1.0128 0.1995 0.2388

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