GENERAL INFO

Title: /Furan_Ph TS3B_prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228234
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: -3882.37954286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2462 -2.0211 5.7672 6.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7655 -197.2008 -218.3609 6.3952 -0.9073 5.2353

JOB |

Energies

Energy Value Units
SCF Done: -3882.37954286 Eh
Zero-point correction 0.452433 Eh
Thermal correction to Energy 0.480429 Eh
Thermal correction to Enthalpy 0.481373 Eh
Thermal correction to Gibbs Free Energy 0.394570 Eh
Sum of electronic and zero-point Energies -3881.927110 Eh
Sum of electronic and thermal Energies -3881.899114 Eh
Sum of electronic and thermal Enthalpies -3881.898170 Eh
Sum of electronic and thermal Free Energies -3881.984973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2462 -2.0211 5.7672 6.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7655 -197.2008 -218.3608 6.3952 -0.9073 5.2353

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