GENERAL INFO

Title: /Furan_Ph IM2A_prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228245
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C22H26BBrNO5
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: -3882.33912844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.2187 4.3372 9.4690 23.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.2372 -201.8839 -209.1800 27.4003 45.7120 -17.2330

JOB |

Energies

Energy Value Units
SCF Done: -3882.33912844 Eh
Zero-point correction 0.451442 Eh
Thermal correction to Energy 0.481156 Eh
Thermal correction to Enthalpy 0.482100 Eh
Thermal correction to Gibbs Free Energy 0.387819 Eh
Sum of electronic and zero-point Energies -3881.887686 Eh
Sum of electronic and thermal Energies -3881.857973 Eh
Sum of electronic and thermal Enthalpies -3881.857028 Eh
Sum of electronic and thermal Free Energies -3881.951310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.2187 4.3372 9.4690 23.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.2373 -201.8839 -209.1800 27.4003 45.7120 -17.2330

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