GENERAL INFO

Title: /SupportingStructures/Benchmark/b3lyp_631dp_PCM NButylamine
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C4H11N
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - 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 UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -213.840032325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7784 0.6751 -1.4882 1.8101

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6111 -32.8877 -43.1161 -0.6875 4.3316 2.0932

JOB |

Energies

Energy Value Units
SCF Done: -213.840032325 Eh
Zero-point correction 0.149840 Eh
Thermal correction to Energy 0.156729 Eh
Thermal correction to Enthalpy 0.157673 Eh
Thermal correction to Gibbs Free Energy 0.119772 Eh
Sum of electronic and zero-point Energies -213.690193 Eh
Sum of electronic and thermal Energies -213.683303 Eh
Sum of electronic and thermal Enthalpies -213.682359 Eh
Sum of electronic and thermal Free Energies -213.720261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7784 0.6751 -1.4882 1.8101

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.6111 -32.8877 -43.1161 -0.6875 4.3316 2.0932

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