GENERAL INFO

Title: HNEt2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314030
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C4H11N
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -213.388747125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1735 -0.6123 0.9704 1.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9272 -31.7495 -35.8138 -0.1118 -0.1924 0.0895

JOB |

Energies

Energy Value Units
SCF Done: -213.388747125 Eh
Zero-point correction 0.149563 Eh
Thermal correction to Energy 0.156418 Eh
Thermal correction to Enthalpy 0.157362 Eh
Thermal correction to Gibbs Free Energy 0.119334 Eh
Sum of electronic and zero-point Energies -213.239184 Eh
Sum of electronic and thermal Energies -213.232329 Eh
Sum of electronic and thermal Enthalpies -213.231385 Eh
Sum of electronic and thermal Free Energies -213.269413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1735 -0.6123 0.9704 1.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9272 -31.7495 -35.8138 -0.1118 -0.1924 0.0895

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