GENERAL INFO

Title: /Furan_Ph TS1A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228240
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: -3882.27309000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5492 -1.8938 -3.3334 5.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.2474 -202.1588 -195.8372 -23.0518 -7.2044 -0.3869

JOB |

Energies

Energy Value Units
SCF Done: -3882.27309000 Eh
Zero-point correction 0.448160 Eh
Thermal correction to Energy 0.477463 Eh
Thermal correction to Enthalpy 0.478408 Eh
Thermal correction to Gibbs Free Energy 0.384575 Eh
Sum of electronic and zero-point Energies -3881.824930 Eh
Sum of electronic and thermal Energies -3881.795626 Eh
Sum of electronic and thermal Enthalpies -3881.794682 Eh
Sum of electronic and thermal Free Energies -3881.888515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5491 -1.8938 -3.3334 5.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.2474 -202.1588 -195.8372 -23.0518 -7.2045 -0.3869

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