GENERAL INFO

Title: /Benzofuran IM1B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228184
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C26H28BBrNO5
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: -4035.86023527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.3839 6.9599 1.3490 25.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-332.1099 -230.3917 -205.6351 -42.0921 -4.2598 9.7385

JOB |

Energies

Energy Value Units
SCF Done: -4035.86023527 Eh
Zero-point correction 0.500849 Eh
Thermal correction to Energy 0.532595 Eh
Thermal correction to Enthalpy 0.533539 Eh
Thermal correction to Gibbs Free Energy 0.434311 Eh
Sum of electronic and zero-point Energies -4035.359387 Eh
Sum of electronic and thermal Energies -4035.327640 Eh
Sum of electronic and thermal Enthalpies -4035.326696 Eh
Sum of electronic and thermal Free Energies -4035.425924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
24.3839 6.9599 1.3490 25.3936

Quadrupole moment

XX YY ZZ XY XZ YZ
-332.1099 -230.3916 -205.6351 -42.0920 -4.2598 9.7385

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