GENERAL INFO

Title: /631Gd/BMK A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/321664
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C9H9
Calculation type: Geometry optimization Minimum
Method(s): RBMK
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: -347.781416273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2165 -0.3955 -0.0000 1.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7779 -34.1878 -42.9685 1.8953 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -347.781416273 Eh
Zero-point correction 0.151727 Eh
Thermal correction to Energy 0.157801 Eh
Thermal correction to Enthalpy 0.158745 Eh
Thermal correction to Gibbs Free Energy 0.121893 Eh
Sum of electronic and zero-point Energies -347.629690 Eh
Sum of electronic and thermal Energies -347.623615 Eh
Sum of electronic and thermal Enthalpies -347.622671 Eh
Sum of electronic and thermal Free Energies -347.659523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2165 -0.3955 0.0000 1.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7779 -34.1878 -42.9685 1.8953 0.0000 0.0000

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