GENERAL INFO

Title: /Molecules DMF
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/330731
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C3H7NO
Calculation type: Single point Structure
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -248.164349211 Eh
Zero-point correction 0.101432 Eh
Thermal correction to Energy 0.107452 Eh
Thermal correction to Enthalpy 0.108396 Eh
Thermal correction to Gibbs Free Energy 0.072532 Eh
Sum of electronic and zero-point Energies -248.062917 Eh
Sum of electronic and thermal Energies -248.056897 Eh
Sum of electronic and thermal Enthalpies -248.055953 Eh
Sum of electronic and thermal Free Energies -248.091818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7096 -0.3860 0.0002 3.7296

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3041 -27.6422 -30.6936 -0.0044 -0.0007 -0.0017

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