GENERAL INFO

Title: /SupportingStructures/Benchmark/pbe1pbe NButylamine
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C4H11N
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -213.572593312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8606 0.7391 -1.5316 1.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4116 -32.4404 -42.9643 -0.7860 4.5725 2.2416

JOB |

Energies

Energy Value Units
SCF Done: -213.572593312 Eh
Zero-point correction 0.150404 Eh
Thermal correction to Energy 0.157334 Eh
Thermal correction to Enthalpy 0.158278 Eh
Thermal correction to Gibbs Free Energy 0.120268 Eh
Sum of electronic and zero-point Energies -213.422189 Eh
Sum of electronic and thermal Energies -213.415260 Eh
Sum of electronic and thermal Enthalpies -213.414315 Eh
Sum of electronic and thermal Free Energies -213.452325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8606 0.7391 -1.5316 1.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4116 -32.4404 -42.9643 -0.7860 4.5725 2.2416

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