GENERAL INFO

Title: /Furan_Me TS2A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228225
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C17H24BBrNO5
Calculation type: Geometry optimization TS
Method(s): RM062X
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: -3690.73152280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7571 0.9347 -3.3229 13.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.9153 -166.1799 -160.0667 -18.0874 -9.8530 1.3137

JOB |

Energies

Energy Value Units
SCF Done: -3690.73152280 Eh
Zero-point correction 0.393940 Eh
Thermal correction to Energy 0.420339 Eh
Thermal correction to Enthalpy 0.421283 Eh
Thermal correction to Gibbs Free Energy 0.335195 Eh
Sum of electronic and zero-point Energies -3690.337582 Eh
Sum of electronic and thermal Energies -3690.311184 Eh
Sum of electronic and thermal Enthalpies -3690.310239 Eh
Sum of electronic and thermal Free Energies -3690.396328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7571 0.9347 -3.3229 13.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.9153 -166.1798 -160.0667 -18.0874 -9.8530 1.3137

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