GENERAL INFO

Title: /Indole_I2 IM0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228210
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C23H27BNO2
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: -1121.68406652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2836 0.8327 2.7555 4.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8706 -175.4646 -165.5264 6.4793 0.2612 -0.2954

JOB |

Energies

Energy Value Units
SCF Done: -1121.68406652 Eh
Zero-point correction 0.454086 Eh
Thermal correction to Energy 0.479062 Eh
Thermal correction to Enthalpy 0.480006 Eh
Thermal correction to Gibbs Free Energy 0.399694 Eh
Sum of electronic and zero-point Energies -1121.229980 Eh
Sum of electronic and thermal Energies -1121.205005 Eh
Sum of electronic and thermal Enthalpies -1121.204061 Eh
Sum of electronic and thermal Free Energies -1121.284372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2836 0.8327 2.7555 4.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8706 -175.4646 -165.5264 6.4793 0.2613 -0.2954

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