GENERAL INFO

Title: /Furan_Ph TS2A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228238
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C22H26BBrNO5
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: -3882.27072831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7094 -0.4885 -3.7473 13.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.0716 -187.1659 -198.1071 -9.9751 -10.8073 -2.6305

JOB |

Energies

Energy Value Units
SCF Done: -3882.27072831 Eh
Zero-point correction 0.448364 Eh
Thermal correction to Energy 0.477624 Eh
Thermal correction to Enthalpy 0.478568 Eh
Thermal correction to Gibbs Free Energy 0.385922 Eh
Sum of electronic and zero-point Energies -3881.822364 Eh
Sum of electronic and thermal Energies -3881.793104 Eh
Sum of electronic and thermal Enthalpies -3881.792160 Eh
Sum of electronic and thermal Free Energies -3881.884807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.7094 -0.4885 -3.7473 13.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.0716 -187.1659 -198.1072 -9.9752 -10.8074 -2.6305

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