GENERAL INFO

Title: 000007076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3108
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: -693.361633602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0289 -0.0002 0.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6013 -102.2792 -97.0784 -0.0006 -0.0008 0.0198

JOB |

Energies

Energy Value Units
SCF Done: -693.361633603 Eh
Zero-point correction 0.256828 Eh
Thermal correction to Energy 0.269284 Eh
Thermal correction to Enthalpy 0.270229 Eh
Thermal correction to Gibbs Free Energy 0.217107 Eh
Sum of electronic and zero-point Energies -693.104805 Eh
Sum of electronic and thermal Energies -693.092349 Eh
Sum of electronic and thermal Enthalpies -693.091405 Eh
Sum of electronic and thermal Free Energies -693.144527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0289 -0.0002 0.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6013 -102.2798 -97.0784 -0.0008 -0.0008 0.0198

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