GENERAL INFO

Title: /DFT/singlet AZ_singlet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328320
Program: Gaussian 16 ES64L-G16RevC.01
Author: Avivi, Yuval
Formula: C7H10N2
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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

JOB |

Energies

Energy Value Units
SCF Done: -382.115137786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0599 -3.1505 0.0002 3.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3206 -59.3939 -51.7259 -5.3291 0.0005 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -382.115137786 Eh
Zero-point correction 0.164105 Eh
Thermal correction to Energy 0.170933 Eh
Thermal correction to Enthalpy 0.171877 Eh
Thermal correction to Gibbs Free Energy 0.133230 Eh
Sum of electronic and zero-point Energies -381.951032 Eh
Sum of electronic and thermal Energies -381.944205 Eh
Sum of electronic and thermal Enthalpies -381.943260 Eh
Sum of electronic and thermal Free Energies -381.981908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0599 -3.1505 0.0002 3.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3206 -59.3939 -51.7259 -5.3291 0.0005 0.0006

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