GENERAL INFO

Title: /Furan_Me TS1A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228228
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C17H24BBrNO5
Calculation type: Geometry optimization TS
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: -3690.73234009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4019 -1.9907 -5.0299 8.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.6942 -175.7447 -166.9089 -26.8091 -5.6766 -2.6658

JOB |

Energies

Energy Value Units
SCF Done: -3690.73234009 Eh
Zero-point correction 0.393681 Eh
Thermal correction to Energy 0.420147 Eh
Thermal correction to Enthalpy 0.421091 Eh
Thermal correction to Gibbs Free Energy 0.334314 Eh
Sum of electronic and zero-point Energies -3690.338659 Eh
Sum of electronic and thermal Energies -3690.312193 Eh
Sum of electronic and thermal Enthalpies -3690.311249 Eh
Sum of electronic and thermal Free Energies -3690.398026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4019 -1.9907 -5.0299 8.3814

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.6942 -175.7447 -166.9089 -26.8091 -5.6766 -2.6658

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