GENERAL INFO

Title: /Furan_Me IM2A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228227
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C17H24BBrNO5
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3690.80591214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.4038 -10.1407 2.6459 27.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.4244 -181.8767 -162.3174 40.2385 -3.2319 8.0078

JOB |

Energies

Energy Value Units
SCF Done: -3690.80591214 Eh
Zero-point correction 0.397747 Eh
Thermal correction to Energy 0.424382 Eh
Thermal correction to Enthalpy 0.425326 Eh
Thermal correction to Gibbs Free Energy 0.338589 Eh
Sum of electronic and zero-point Energies -3690.408165 Eh
Sum of electronic and thermal Energies -3690.381530 Eh
Sum of electronic and thermal Enthalpies -3690.380586 Eh
Sum of electronic and thermal Free Energies -3690.467324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
25.4038 -10.1407 2.6459 27.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.4244 -181.8767 -162.3174 40.2385 -3.2319 8.0078

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