GENERAL INFO

Title: /Water/TS_water ch3ash2-nhcho-ts_6311+Gd_ch2cl2_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32396
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H7AsNO
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2446.40322069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7680 -2.6999 -2.7361 4.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4639 -51.3304 -54.0214 -7.6204 -22.6608 -4.1794

JOB |

Energies

Energy Value Units
SCF Done: -2446.40322069 Eh
Zero-point correction 0.083763 Eh
Thermal correction to Energy 0.092585 Eh
Thermal correction to Enthalpy 0.093530 Eh
Thermal correction to Gibbs Free Energy 0.047743 Eh
Sum of electronic and zero-point Energies -2446.319458 Eh
Sum of electronic and thermal Energies -2446.310635 Eh
Sum of electronic and thermal Enthalpies -2446.309691 Eh
Sum of electronic and thermal Free Energies -2446.355478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7680 -2.6999 -2.7361 4.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4639 -51.3304 -54.0214 -7.6204 -22.6608 -4.1794

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