GENERAL INFO

Title: /Furan_Cyc TS1A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228220
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C19H26BBrNO5
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: -3768.03761184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1666 -2.0103 -4.9722 8.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.3228 -188.7767 -178.9193 -27.4344 -6.4860 -2.0472

JOB |

Energies

Energy Value Units
SCF Done: -3768.03761184 Eh
Zero-point correction 0.428506 Eh
Thermal correction to Energy 0.456501 Eh
Thermal correction to Enthalpy 0.457445 Eh
Thermal correction to Gibbs Free Energy 0.366352 Eh
Sum of electronic and zero-point Energies -3767.609105 Eh
Sum of electronic and thermal Energies -3767.581111 Eh
Sum of electronic and thermal Enthalpies -3767.580167 Eh
Sum of electronic and thermal Free Energies -3767.671260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1666 -2.0103 -4.9722 8.1726

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.3228 -188.7768 -178.9193 -27.4344 -6.4861 -2.0472

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