GENERAL INFO

Title: /Furan_Me IM1B
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228229
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: -3690.84878747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.7611 1.1915 1.5661 21.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.1201 -167.9278 -164.2532 -10.6573 7.3761 1.6577

JOB |

Energies

Energy Value Units
SCF Done: -3690.84878747 Eh
Zero-point correction 0.399720 Eh
Thermal correction to Energy 0.425686 Eh
Thermal correction to Enthalpy 0.426630 Eh
Thermal correction to Gibbs Free Energy 0.341912 Eh
Sum of electronic and zero-point Energies -3690.449068 Eh
Sum of electronic and thermal Energies -3690.423102 Eh
Sum of electronic and thermal Enthalpies -3690.422157 Eh
Sum of electronic and thermal Free Energies -3690.506876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.7611 1.1915 1.5661 21.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.1201 -167.9278 -164.2532 -10.6574 7.3761 1.6577

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