GENERAL INFO

Title: /Indole_NBS IM1A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228216
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: -4055.19807965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.3984 3.7582 4.1068 19.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.8290 -210.4758 -231.3681 -23.1839 4.9543 4.5064

JOB |

Energies

Energy Value Units
SCF Done: -4055.19807965 Eh
Zero-point correction 0.537396 Eh
Thermal correction to Energy 0.571548 Eh
Thermal correction to Enthalpy 0.572492 Eh
Thermal correction to Gibbs Free Energy 0.467735 Eh
Sum of electronic and zero-point Energies -4054.660684 Eh
Sum of electronic and thermal Energies -4054.626532 Eh
Sum of electronic and thermal Enthalpies -4054.625588 Eh
Sum of electronic and thermal Free Energies -4054.730345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.3984 3.7581 4.1068 19.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-316.8290 -210.4758 -231.3681 -23.1839 4.9543 4.5063

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