GENERAL INFO

Title: /Furan_Cyc IM1A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228223
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: -3768.03854517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0544 -2.2172 -5.3188 11.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.4267 -179.6963 -174.6118 -21.7087 -1.4322 3.8426

JOB |

Energies

Energy Value Units
SCF Done: -3768.03854517 Eh
Zero-point correction 0.429029 Eh
Thermal correction to Energy 0.457744 Eh
Thermal correction to Enthalpy 0.458688 Eh
Thermal correction to Gibbs Free Energy 0.365791 Eh
Sum of electronic and zero-point Energies -3767.609516 Eh
Sum of electronic and thermal Energies -3767.580801 Eh
Sum of electronic and thermal Enthalpies -3767.579857 Eh
Sum of electronic and thermal Free Energies -3767.672754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0544 -2.2172 -5.3188 11.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.4267 -179.6964 -174.6118 -21.7087 -1.4322 3.8426

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