GENERAL INFO

Title: ts0-0bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: CH6NO2
Calculation type: Geometry optimization TS
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -246.455425784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0373 -1.9524 -0.7281 4.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
14.2328 -16.9038 -19.4183 7.5707 0.8884 0.3904

JOB |

Energies

Energy Value Units
SCF Done: -246.455425784 Eh
Zero-point correction 0.073332 Eh
Thermal correction to Energy 0.081573 Eh
Thermal correction to Enthalpy 0.082517 Eh
Thermal correction to Gibbs Free Energy 0.041449 Eh
Sum of electronic and zero-point Energies -246.382094 Eh
Sum of electronic and thermal Energies -246.373853 Eh
Sum of electronic and thermal Enthalpies -246.372908 Eh
Sum of electronic and thermal Free Energies -246.413977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0373 -1.9524 -0.7281 4.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
14.2328 -16.9038 -19.4183 7.5707 0.8884 0.3904

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