GENERAL INFO

Title: wat_set_Me
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/21406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: CH3
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -39.8471784708 Eh

Spin

S^2

S**2 before annihilation = 0.7533

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
-7.2718 -7.2718 -9.3819 -0.0001 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -39.8471784708 Eh
Zero-point correction 0.029704 Eh
Thermal correction to Energy 0.032758 Eh
Thermal correction to Enthalpy 0.033702 Eh
Thermal correction to Gibbs Free Energy 0.009909 Eh
Sum of electronic and zero-point Energies -39.817474 Eh
Sum of electronic and thermal Energies -39.814421 Eh
Sum of electronic and thermal Enthalpies -39.813476 Eh
Sum of electronic and thermal Free Energies -39.837269 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

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
-7.2718 -7.2718 -9.3819 -0.0001 0.0000 0.0000

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