GENERAL INFO

Title: /Transition_Structures furfurylamine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328523
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C5H8NO3
Calculation type: Geometry optimization TS
Method(s): UM062X
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: -474.861456978 Eh

Spin

S^2

S**2 before annihilation = 0.0848

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6271 -2.1333 1.6135 9.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.0293 -48.9300 -44.9543 5.5647 0.6677 5.7897

JOB |

Energies

Energy Value Units
SCF Done: -474.861456978 Eh
Zero-point correction 0.138022 Eh
Thermal correction to Energy 0.145949 Eh
Thermal correction to Enthalpy 0.146893 Eh
Thermal correction to Gibbs Free Energy 0.105764 Eh
Sum of electronic and zero-point Energies -474.723435 Eh
Sum of electronic and thermal Energies -474.715508 Eh
Sum of electronic and thermal Enthalpies -474.714564 Eh
Sum of electronic and thermal Free Energies -474.755693 Eh

Spin

S^2

S**2 before annihilation = 0.0848

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6271 -2.1333 1.6135 9.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.0293 -48.9300 -44.9543 5.5647 0.6677 5.7897

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