GENERAL INFO

Title: HPZ+_with_IR_vib
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413690
Program: Gaussian 16 ES64L-G16RevB.01
Author: Mao, Yu
Formula: C4H11N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -268.543742664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2016 0.0003 2.3166 5.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.0996 -29.1396 -35.0549 -0.0005 0.9794 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -268.543742664 Eh
Zero-point correction 0.162967 Eh
Thermal correction to Energy 0.168457 Eh
Thermal correction to Enthalpy 0.169401 Eh
Thermal correction to Gibbs Free Energy 0.134355 Eh
Sum of electronic and zero-point Energies -268.380776 Eh
Sum of electronic and thermal Energies -268.375286 Eh
Sum of electronic and thermal Enthalpies -268.374342 Eh
Sum of electronic and thermal Free Energies -268.409388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2016 0.0003 2.3166 5.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.0996 -29.1396 -35.0549 -0.0005 0.9795 -0.0001

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