GENERAL INFO

Title: PZCOO-_with_IR_vib
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/413689
Program: Gaussian 16 ES64L-G16RevB.01
Author: Mao, Yu
Formula: C5H9N2O2
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: -456.292437874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1938 0.0002 3.9553 12.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3993 -62.3218 -59.0435 -0.0006 0.1476 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -456.292437874 Eh
Zero-point correction 0.149944 Eh
Thermal correction to Energy 0.157645 Eh
Thermal correction to Enthalpy 0.158590 Eh
Thermal correction to Gibbs Free Energy 0.117288 Eh
Sum of electronic and zero-point Energies -456.142493 Eh
Sum of electronic and thermal Energies -456.134793 Eh
Sum of electronic and thermal Enthalpies -456.133848 Eh
Sum of electronic and thermal Free Energies -456.175150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1938 0.0002 3.9553 12.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3993 -62.3218 -59.0436 -0.0006 0.1476 0.0001

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