GENERAL INFO

Title: 000006766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3378
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: -693.359478417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1437 -0.0232 0.0000 0.1455

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8314 -101.5915 -97.3221 1.0646 0.0008 -0.0074

JOB |

Energies

Energy Value Units
SCF Done: -693.359374209 Eh
Zero-point correction 0.256648 Eh
Thermal correction to Energy 0.269131 Eh
Thermal correction to Enthalpy 0.270075 Eh
Thermal correction to Gibbs Free Energy 0.217084 Eh
Sum of electronic and zero-point Energies -693.102726 Eh
Sum of electronic and thermal Energies -693.090244 Eh
Sum of electronic and thermal Enthalpies -693.089299 Eh
Sum of electronic and thermal Free Energies -693.142290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.1458 0.0000 0.1458

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7607 -94.6727 -97.3262 0.0213 0.0074 -0.0003

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