GENERAL INFO

Title: ts2-8beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C9H12NO
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: -479.689033716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5629 3.1329 0.4185 3.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7394 -34.7316 -59.6587 4.9457 -5.8991 0.5815

JOB |

Energies

Energy Value Units
SCF Done: -479.689033716 Eh
Zero-point correction 0.192745 Eh
Thermal correction to Energy 0.204154 Eh
Thermal correction to Enthalpy 0.205098 Eh
Thermal correction to Gibbs Free Energy 0.155685 Eh
Sum of electronic and zero-point Energies -479.496289 Eh
Sum of electronic and thermal Energies -479.484880 Eh
Sum of electronic and thermal Enthalpies -479.483935 Eh
Sum of electronic and thermal Free Energies -479.533349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5629 3.1329 0.4185 3.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7394 -34.7316 -59.6587 4.9457 -5.8991 0.5815

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