GENERAL INFO

Title: ts0-8bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C7H10NO2
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: -477.485659731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6738 -0.6330 -1.4965 3.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.1084 -54.8634 -37.7803 -1.4955 2.5864 1.3954

JOB |

Energies

Energy Value Units
SCF Done: -477.485659731 Eh
Zero-point correction 0.157072 Eh
Thermal correction to Energy 0.169563 Eh
Thermal correction to Enthalpy 0.170508 Eh
Thermal correction to Gibbs Free Energy 0.116469 Eh
Sum of electronic and zero-point Energies -477.328588 Eh
Sum of electronic and thermal Energies -477.316096 Eh
Sum of electronic and thermal Enthalpies -477.315152 Eh
Sum of electronic and thermal Free Energies -477.369191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6738 -0.6330 -1.4965 3.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.1084 -54.8634 -37.7803 -1.4955 2.5864 1.3954

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