GENERAL INFO

Title: /Furan_Cyc TS2A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228218
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: -3768.03811953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1085 -2.0819 -3.4162 13.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.4903 -180.8695 -171.9515 -12.1753 -10.1978 -0.3549

JOB |

Energies

Energy Value Units
SCF Done: -3768.03811953 Eh
Zero-point correction 0.428660 Eh
Thermal correction to Energy 0.456658 Eh
Thermal correction to Enthalpy 0.457602 Eh
Thermal correction to Gibbs Free Energy 0.366985 Eh
Sum of electronic and zero-point Energies -3767.609459 Eh
Sum of electronic and thermal Energies -3767.581462 Eh
Sum of electronic and thermal Enthalpies -3767.580518 Eh
Sum of electronic and thermal Free Energies -3767.671134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1085 -2.0819 -3.4162 13.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.4903 -180.8694 -171.9515 -12.1753 -10.1978 -0.3549

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