GENERAL INFO

Title: /Furan_Ph IM1B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228248
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: -3882.37523549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.3200 -7.2787 3.7751 20.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.0504 -201.1042 -202.0305 -31.8738 7.8025 9.2797

JOB |

Energies

Energy Value Units
SCF Done: -3882.37523549 Eh
Zero-point correction 0.452931 Eh
Thermal correction to Energy 0.482384 Eh
Thermal correction to Enthalpy 0.483328 Eh
Thermal correction to Gibbs Free Energy 0.388949 Eh
Sum of electronic and zero-point Energies -3881.922305 Eh
Sum of electronic and thermal Energies -3881.892852 Eh
Sum of electronic and thermal Enthalpies -3881.891907 Eh
Sum of electronic and thermal Free Energies -3881.986286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.3200 -7.2787 3.7751 20.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.0505 -201.1042 -202.0305 -31.8738 7.8025 9.2797

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