GENERAL INFO

Title: 000136014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 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: -997.913196427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0440 0.0338 0.0000 0.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4315 -124.2350 -159.2055 0.0483 0.0001 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -997.913195968 Eh
Zero-point correction 0.309847 Eh
Thermal correction to Energy 0.326326 Eh
Thermal correction to Enthalpy 0.327270 Eh
Thermal correction to Gibbs Free Energy 0.266558 Eh
Sum of electronic and zero-point Energies -997.603349 Eh
Sum of electronic and thermal Energies -997.586870 Eh
Sum of electronic and thermal Enthalpies -997.585926 Eh
Sum of electronic and thermal Free Energies -997.646638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0439 0.0339 0.0000 0.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4325 -124.2356 -159.2054 -0.0473 0.0001 0.0011

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