GENERAL INFO

Title: ts0-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C8H10NO2
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: -515.557293267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0815 5.4778 0.0002 5.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4248 -10.9193 -63.0030 -0.3799 -0.0011 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -515.557293267 Eh
Zero-point correction 0.166200 Eh
Thermal correction to Energy 0.177641 Eh
Thermal correction to Enthalpy 0.178585 Eh
Thermal correction to Gibbs Free Energy 0.128794 Eh
Sum of electronic and zero-point Energies -515.391093 Eh
Sum of electronic and thermal Energies -515.379653 Eh
Sum of electronic and thermal Enthalpies -515.378708 Eh
Sum of electronic and thermal Free Energies -515.428499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0815 5.4778 0.0002 5.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4248 -10.9193 -63.0030 -0.3799 -0.0011 0.0011

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