GENERAL INFO

Title: /Reactant_Structures furfurylamine
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328499
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C5H8NO
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: -324.759729514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9617 2.0397 0.0005 11.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.6857 -33.9767 -39.8405 3.7448 0.0008 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -324.759729514 Eh
Zero-point correction 0.132264 Eh
Thermal correction to Energy 0.137798 Eh
Thermal correction to Enthalpy 0.138743 Eh
Thermal correction to Gibbs Free Energy 0.102903 Eh
Sum of electronic and zero-point Energies -324.627466 Eh
Sum of electronic and thermal Energies -324.621931 Eh
Sum of electronic and thermal Enthalpies -324.620987 Eh
Sum of electronic and thermal Free Energies -324.656826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9617 2.0397 0.0005 11.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.6857 -33.9766 -39.8405 3.7448 0.0008 -0.0003

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