GENERAL INFO

Title: /Furan_Ph IM1B_prime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228247
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C18H22BBrO3
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3522.60095080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5609 -2.0475 -1.1797 2.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1235 -135.5556 -151.7845 5.8455 -0.4794 1.0020

JOB |

Energies

Energy Value Units
SCF Done: -3522.60095080 Eh
Zero-point correction 0.372500 Eh
Thermal correction to Energy 0.394503 Eh
Thermal correction to Enthalpy 0.395447 Eh
Thermal correction to Gibbs Free Energy 0.318768 Eh
Sum of electronic and zero-point Energies -3522.228451 Eh
Sum of electronic and thermal Energies -3522.206448 Eh
Sum of electronic and thermal Enthalpies -3522.205504 Eh
Sum of electronic and thermal Free Energies -3522.282183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5609 -2.0475 -1.1797 2.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1234 -135.5556 -151.7845 5.8454 -0.4794 1.0020

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