GENERAL INFO

Title: 000156530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95517
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: -693.419821334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0800 -0.3249 -0.0001 1.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0165 -91.4458 -111.9779 0.7650 0.0001 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -693.419803376 Eh
Zero-point correction 0.259040 Eh
Thermal correction to Energy 0.272521 Eh
Thermal correction to Enthalpy 0.273465 Eh
Thermal correction to Gibbs Free Energy 0.220009 Eh
Sum of electronic and zero-point Energies -693.160763 Eh
Sum of electronic and thermal Energies -693.147282 Eh
Sum of electronic and thermal Enthalpies -693.146338 Eh
Sum of electronic and thermal Free Energies -693.199795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0845 -0.3098 0.0001 1.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2230 -91.4789 -111.9782 -0.6629 0.0001 -0.0005

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