GENERAL INFO

Title: PZ_with_IR_vib
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413691
Program: Gaussian 16 ES64L-G16RevB.01
Author: Mao, Yu
Formula: C4H10N2
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: 0 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: -268.072600720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8583 -35.3702 -42.9414 -0.0035 -4.4213 0.0129

JOB |

Energies

Energy Value Units
SCF Done: -268.072600720 Eh
Zero-point correction 0.148039 Eh
Thermal correction to Energy 0.153375 Eh
Thermal correction to Enthalpy 0.154319 Eh
Thermal correction to Gibbs Free Energy 0.119616 Eh
Sum of electronic and zero-point Energies -267.924562 Eh
Sum of electronic and thermal Energies -267.919226 Eh
Sum of electronic and thermal Enthalpies -267.918281 Eh
Sum of electronic and thermal Free Energies -267.952985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8583 -35.3702 -42.9414 -0.0035 -4.4213 0.0129

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