GENERAL INFO

Title: m_CN
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319739
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C14H16N2O2
Calculation type: Geometry optimization Minimum
Method(s): RM06L
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -802.353292792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3949 2.5109 -4.5928 7.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7410 -104.2540 -101.3164 7.3545 11.6482 1.3385

JOB |

Energies

Energy Value Units
SCF Done: -802.353292792 Eh
Zero-point correction 0.278418 Eh
Thermal correction to Energy 0.295360 Eh
Thermal correction to Enthalpy 0.296304 Eh
Thermal correction to Gibbs Free Energy 0.232158 Eh
Sum of electronic and zero-point Energies -802.074875 Eh
Sum of electronic and thermal Energies -802.057933 Eh
Sum of electronic and thermal Enthalpies -802.056989 Eh
Sum of electronic and thermal Free Energies -802.121135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3949 2.5109 -4.5928 7.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7411 -104.2540 -101.3164 7.3545 11.6482 1.3385

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