GENERAL INFO

Title: /631Gd/B1LYP TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321712
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization TS
Method(s): RB1LYP
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 C2 NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -347.824352519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 1.0094 1.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4128 -35.0075 -41.2073 2.8797 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.824352519 Eh
Zero-point correction 0.152013 Eh
Thermal correction to Energy 0.158907 Eh
Thermal correction to Enthalpy 0.159851 Eh
Thermal correction to Gibbs Free Energy 0.121744 Eh
Sum of electronic and zero-point Energies -347.672340 Eh
Sum of electronic and thermal Energies -347.665445 Eh
Sum of electronic and thermal Enthalpies -347.664501 Eh
Sum of electronic and thermal Free Energies -347.702609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.0094 1.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4128 -35.0075 -41.2073 2.8797 -0.0000 0.0000

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