GENERAL INFO

Title: 000153774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98069
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: -693.349364213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4022 -0.6733 0.0283 0.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9186 -90.2469 -112.2223 -0.8016 -0.1845 0.1585

JOB |

Energies

Energy Value Units
SCF Done: -693.349365425 Eh
Zero-point correction 0.258767 Eh
Thermal correction to Energy 0.271945 Eh
Thermal correction to Enthalpy 0.272889 Eh
Thermal correction to Gibbs Free Energy 0.219260 Eh
Sum of electronic and zero-point Energies -693.090598 Eh
Sum of electronic and thermal Energies -693.077421 Eh
Sum of electronic and thermal Enthalpies -693.076476 Eh
Sum of electronic and thermal Free Energies -693.130106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3915 0.6796 0.0302 0.7849

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8859 -90.3138 -112.2235 -0.7859 0.1848 -0.1007

Report data Creative Commons License
This HTML file Creative Commons License