GENERAL INFO

Title: /Furan_Cyc IM1B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228222
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C19H26BBrNO5
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: -3768.15291901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.7837 2.2263 1.8593 21.9759

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.9533 -180.6016 -175.6660 -16.3656 4.5060 3.8694

JOB |

Energies

Energy Value Units
SCF Done: -3768.15291901 Eh
Zero-point correction 0.434291 Eh
Thermal correction to Energy 0.461809 Eh
Thermal correction to Enthalpy 0.462754 Eh
Thermal correction to Gibbs Free Energy 0.374792 Eh
Sum of electronic and zero-point Energies -3767.718628 Eh
Sum of electronic and thermal Energies -3767.691110 Eh
Sum of electronic and thermal Enthalpies -3767.690165 Eh
Sum of electronic and thermal Free Energies -3767.778127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.7837 2.2263 1.8593 21.9759

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.9534 -180.6017 -175.6660 -16.3656 4.5060 3.8694

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