GENERAL INFO

Title: /Indole_NBS TS1B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228212
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C27H31BBrN2O4
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: -4055.17915621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8467 -0.6359 3.3750 9.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.5634 -247.2983 -215.0382 -19.9521 1.0216 -1.9850

JOB |

Energies

Energy Value Units
SCF Done: -4055.17915621 Eh
Zero-point correction 0.536282 Eh
Thermal correction to Energy 0.570139 Eh
Thermal correction to Enthalpy 0.571083 Eh
Thermal correction to Gibbs Free Energy 0.467406 Eh
Sum of electronic and zero-point Energies -4054.642874 Eh
Sum of electronic and thermal Energies -4054.609017 Eh
Sum of electronic and thermal Enthalpies -4054.608073 Eh
Sum of electronic and thermal Free Energies -4054.711750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8467 -0.6359 3.3750 9.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.5634 -247.2983 -215.0382 -19.9521 1.0216 -1.9850

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