GENERAL INFO

Title: B_acc_c7_me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216102
Program: Gaussian 16 ES64L-G16RevA.03
Author: Laconsay, Croix
Formula: C11H12N2O
Calculation type: Geometry optimization Minimum
Method(s): RPW6B95
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: -611.354377335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5833 -0.7665 -1.0966 1.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9796 -81.8858 -81.6756 4.6350 0.2250 -5.7609

JOB |

Energies

Energy Value Units
SCF Done: -611.354377335 Eh
Zero-point correction 0.210018 Eh
Thermal correction to Energy 0.223204 Eh
Thermal correction to Enthalpy 0.224148 Eh
Thermal correction to Gibbs Free Energy 0.170513 Eh
Sum of electronic and zero-point Energies -611.144359 Eh
Sum of electronic and thermal Energies -611.131174 Eh
Sum of electronic and thermal Enthalpies -611.130229 Eh
Sum of electronic and thermal Free Energies -611.183864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5833 -0.7665 -1.0966 1.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9796 -81.8858 -81.6756 4.6349 0.2250 -5.7609

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