GENERAL INFO

Title: /Furan_Ph IM1A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228250
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: -3882.27360731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5929 -1.7234 -4.9882 10.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.3696 -200.0654 -194.4411 -27.6625 -4.3953 0.8611

JOB |

Energies

Energy Value Units
SCF Done: -3882.27360731 Eh
Zero-point correction 0.448844 Eh
Thermal correction to Energy 0.478799 Eh
Thermal correction to Enthalpy 0.479743 Eh
Thermal correction to Gibbs Free Energy 0.384388 Eh
Sum of electronic and zero-point Energies -3881.824764 Eh
Sum of electronic and thermal Energies -3881.794809 Eh
Sum of electronic and thermal Enthalpies -3881.793864 Eh
Sum of electronic and thermal Free Energies -3881.889220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5929 -1.7234 -4.9882 10.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.3696 -200.0654 -194.4411 -27.6625 -4.3953 0.8611

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