GENERAL INFO

Title: /Furan_Ph TS3A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228246
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: -3882.34637285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5076 -0.5668 3.4460 13.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7336 -197.8024 -218.9886 20.6534 0.1576 15.9161

JOB |

Energies

Energy Value Units
SCF Done: -3882.34637285 Eh
Zero-point correction 0.451592 Eh
Thermal correction to Energy 0.480455 Eh
Thermal correction to Enthalpy 0.481399 Eh
Thermal correction to Gibbs Free Energy 0.388804 Eh
Sum of electronic and zero-point Energies -3881.894781 Eh
Sum of electronic and thermal Energies -3881.865918 Eh
Sum of electronic and thermal Enthalpies -3881.864974 Eh
Sum of electronic and thermal Free Energies -3881.957569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5076 -0.5668 3.4460 13.9518

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7336 -197.8024 -218.9886 20.6534 0.1576 15.9162

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