GENERAL INFO

Title: /Furan_Ph IM2A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228236
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: -3882.34154901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
31.1584 -1.6667 -1.0861 31.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.5875 -199.4427 -190.3321 43.4583 5.6082 2.9561

JOB |

Energies

Energy Value Units
SCF Done: -3882.34154901 Eh
Zero-point correction 0.451511 Eh
Thermal correction to Energy 0.481597 Eh
Thermal correction to Enthalpy 0.482541 Eh
Thermal correction to Gibbs Free Energy 0.384350 Eh
Sum of electronic and zero-point Energies -3881.890038 Eh
Sum of electronic and thermal Energies -3881.859952 Eh
Sum of electronic and thermal Enthalpies -3881.859008 Eh
Sum of electronic and thermal Free Energies -3881.957199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
31.1584 -1.6667 -1.0861 31.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-322.5875 -199.4427 -190.3321 43.4583 5.6082 2.9561

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