GENERAL INFO

Title: /Indole_NBS IM1B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228215
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C27H31BBrN2O4
Calculation type: Geometry optimization Minimum
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: -4055.28705253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.1125 6.5243 2.3676 23.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-366.7061 -234.1742 -209.9125 -40.8584 1.6729 6.1114

JOB |

Energies

Energy Value Units
SCF Done: -4055.28705253 Eh
Zero-point correction 0.542123 Eh
Thermal correction to Energy 0.575357 Eh
Thermal correction to Enthalpy 0.576301 Eh
Thermal correction to Gibbs Free Energy 0.474953 Eh
Sum of electronic and zero-point Energies -4054.744930 Eh
Sum of electronic and thermal Energies -4054.711696 Eh
Sum of electronic and thermal Enthalpies -4054.710752 Eh
Sum of electronic and thermal Free Energies -4054.812100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.1125 6.5243 2.3676 23.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-366.7062 -234.1742 -209.9125 -40.8585 1.6729 6.1114

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