GENERAL INFO

Title: /631Gd/M06L A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321639
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
Method(s): RM06L
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: -347.979973402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9933 -0.1697 0.0000 1.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3431 -34.5303 -42.7421 1.9621 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.979973402 Eh
Zero-point correction 0.151259 Eh
Thermal correction to Energy 0.157760 Eh
Thermal correction to Enthalpy 0.158705 Eh
Thermal correction to Gibbs Free Energy 0.121133 Eh
Sum of electronic and zero-point Energies -347.828714 Eh
Sum of electronic and thermal Energies -347.822213 Eh
Sum of electronic and thermal Enthalpies -347.821269 Eh
Sum of electronic and thermal Free Energies -347.858840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9933 -0.1697 -0.0000 1.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3430 -34.5303 -42.7421 1.9621 -0.0000 0.0000

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