GENERAL INFO

Title: ts4-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C10H13FNO2
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: -693.390048523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1818 0.8332 0.1720 5.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3356 -41.6329 -75.4752 10.3287 -2.1153 5.3323

JOB |

Energies

Energy Value Units
SCF Done: -693.390048523 Eh
Zero-point correction 0.218307 Eh
Thermal correction to Energy 0.233099 Eh
Thermal correction to Enthalpy 0.234043 Eh
Thermal correction to Gibbs Free Energy 0.175725 Eh
Sum of electronic and zero-point Energies -693.171742 Eh
Sum of electronic and thermal Energies -693.156949 Eh
Sum of electronic and thermal Enthalpies -693.156005 Eh
Sum of electronic and thermal Free Energies -693.214324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1818 0.8332 0.1720 5.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3356 -41.6329 -75.4752 10.3287 -2.1153 5.3323

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