GENERAL INFO

Title: /TPSS_BS1_optimized_structures tpss_pha
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194313
Program: Gaussian 09 ES64L-G09RevD.01
Author: G. Algarra, Andrés
Formula: C8H6
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -308.454759450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.6160 0.0000 0.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4308 -37.3128 -49.3075 -0.0004 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -308.454759450 Eh
Zero-point correction 0.107777 Eh
Thermal correction to Energy 0.114393 Eh
Thermal correction to Enthalpy 0.115337 Eh
Thermal correction to Gibbs Free Energy 0.077230 Eh
Sum of electronic and zero-point Energies -308.346982 Eh
Sum of electronic and thermal Energies -308.340366 Eh
Sum of electronic and thermal Enthalpies -308.339422 Eh
Sum of electronic and thermal Free Energies -308.377529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.6159 0.0000 0.6159

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4308 -37.3128 -49.3075 -0.0004 0.0000 0.0000

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