GENERAL INFO

Title: /def2SVP/TPSSTPSS B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321897
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 C3H NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -347.861731234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5998 -42.5998 -34.7214 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.861731234 Eh
Zero-point correction 0.148864 Eh
Thermal correction to Energy 0.155103 Eh
Thermal correction to Enthalpy 0.156047 Eh
Thermal correction to Gibbs Free Energy 0.120214 Eh
Sum of electronic and zero-point Energies -347.712867 Eh
Sum of electronic and thermal Energies -347.706628 Eh
Sum of electronic and thermal Enthalpies -347.705684 Eh
Sum of electronic and thermal Free Energies -347.741517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5998 -42.5998 -34.7213 -0.0000 -0.0000 0.0000

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