GENERAL INFO

Title: /Furan_Ph TS2A_prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228237
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: -3882.25877281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.8740 -0.0403 5.6684 17.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.8477 -212.9952 -193.5091 37.4388 22.9952 -11.5882

JOB |

Energies

Energy Value Units
SCF Done: -3882.25877281 Eh
Zero-point correction 0.447721 Eh
Thermal correction to Energy 0.477373 Eh
Thermal correction to Enthalpy 0.478318 Eh
Thermal correction to Gibbs Free Energy 0.383226 Eh
Sum of electronic and zero-point Energies -3881.811051 Eh
Sum of electronic and thermal Energies -3881.781399 Eh
Sum of electronic and thermal Enthalpies -3881.780455 Eh
Sum of electronic and thermal Free Energies -3881.875546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.8740 -0.0403 5.6684 17.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.8478 -212.9952 -193.5091 37.4388 22.9952 -11.5882

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