GENERAL INFO

Title: /Scaling_factors F2_(opt-freq)_-_wB97X-D_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308414
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: F2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group D*H NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -199.518219252 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
-9.6632 -9.6632 -8.8509 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -199.518219252 Eh
Zero-point correction 0.002452 Eh
Thermal correction to Energy 0.004840 Eh
Thermal correction to Enthalpy 0.005784 Eh
Thermal correction to Gibbs Free Energy -0.017142 Eh
Sum of electronic and zero-point Energies -199.515767 Eh
Sum of electronic and thermal Energies -199.513379 Eh
Sum of electronic and thermal Enthalpies -199.512435 Eh
Sum of electronic and thermal Free Energies -199.535361 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
-9.6632 -9.6632 -8.8509 0.0000 0.0000 0.0000

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