GENERAL INFO

Title: ts0-0beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: CH4NO
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: -170.020923483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1701 -0.6727 0.0105 3.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
2.1762 -14.0078 -14.6533 3.9883 -0.0545 -0.0118

JOB |

Energies

Energy Value Units
SCF Done: -170.020923483 Eh
Zero-point correction 0.048351 Eh
Thermal correction to Energy 0.053488 Eh
Thermal correction to Enthalpy 0.054432 Eh
Thermal correction to Gibbs Free Energy 0.022205 Eh
Sum of electronic and zero-point Energies -169.972573 Eh
Sum of electronic and thermal Energies -169.967436 Eh
Sum of electronic and thermal Enthalpies -169.966491 Eh
Sum of electronic and thermal Free Energies -169.998718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1701 -0.6727 0.0105 3.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
2.1762 -14.0078 -14.6533 3.9883 -0.0545 -0.0118

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