GENERAL INFO

Title: 000038908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24644
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: -693.381981636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9585 -0.2267 -0.0844 0.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8691 -91.6201 -112.1874 0.8168 0.3028 0.6431

JOB |

Energies

Energy Value Units
SCF Done: -693.381982703 Eh
Zero-point correction 0.259576 Eh
Thermal correction to Energy 0.272588 Eh
Thermal correction to Enthalpy 0.273532 Eh
Thermal correction to Gibbs Free Energy 0.220298 Eh
Sum of electronic and zero-point Energies -693.122406 Eh
Sum of electronic and thermal Energies -693.109395 Eh
Sum of electronic and thermal Enthalpies -693.108451 Eh
Sum of electronic and thermal Free Energies -693.161684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9588 -0.2260 0.0819 0.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0004 -91.6188 -112.1967 -0.7868 0.2659 -0.4894

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