GENERAL INFO

Title: 19_neutral
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305376
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
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: -381.810743821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5125 -0.0000 0.0782 6.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7552 -45.6821 -57.3310 -0.0001 0.2180 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -381.810743821 Eh
Zero-point correction 0.163039 Eh
Thermal correction to Energy 0.171783 Eh
Thermal correction to Enthalpy 0.172728 Eh
Thermal correction to Gibbs Free Energy 0.128031 Eh
Sum of electronic and zero-point Energies -381.647705 Eh
Sum of electronic and thermal Energies -381.638960 Eh
Sum of electronic and thermal Enthalpies -381.638016 Eh
Sum of electronic and thermal Free Energies -381.682713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5125 -0.0000 0.0782 6.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7552 -45.6821 -57.3310 -0.0001 0.2180 0.0001

Report data Creative Commons License
This HTML file Creative Commons License