GENERAL INFO

Title: /631Gd/TPSSTPSS A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321703
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
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: 1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -348.102473151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8744 -0.1831 -0.0000 0.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5111 -34.5115 -42.6783 2.0970 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -348.102473151 Eh
Zero-point correction 0.149297 Eh
Thermal correction to Energy 0.156080 Eh
Thermal correction to Enthalpy 0.157024 Eh
Thermal correction to Gibbs Free Energy 0.118902 Eh
Sum of electronic and zero-point Energies -347.953176 Eh
Sum of electronic and thermal Energies -347.946393 Eh
Sum of electronic and thermal Enthalpies -347.945449 Eh
Sum of electronic and thermal Free Energies -347.983571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8744 -0.1831 -0.0000 0.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5110 -34.5115 -42.6783 2.0970 -0.0000 -0.0000

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