GENERAL INFO

Title: /Furan_Ph IM3A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228243
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: -3882.38071396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0797 -5.6037 2.4958 6.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5159 -236.9949 -208.1544 8.0791 3.6018 10.0143

JOB |

Energies

Energy Value Units
SCF Done: -3882.38071396 Eh
Zero-point correction 0.451592 Eh
Thermal correction to Energy 0.480787 Eh
Thermal correction to Enthalpy 0.481731 Eh
Thermal correction to Gibbs Free Energy 0.388487 Eh
Sum of electronic and zero-point Energies -3881.929122 Eh
Sum of electronic and thermal Energies -3881.899927 Eh
Sum of electronic and thermal Enthalpies -3881.898983 Eh
Sum of electronic and thermal Free Energies -3881.992226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0797 -5.6037 2.4958 6.2287

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5159 -236.9948 -208.1544 8.0791 3.6018 10.0143

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