GENERAL INFO

Title: Ph_NEt2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314036
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: C13H19N
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -560.510675016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5698 -0.0242 -0.5902 0.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6409 -89.2855 -81.8964 -2.0453 -1.6104 -0.6916

JOB |

Energies

Energy Value Units
SCF Done: -560.510675016 Eh
Zero-point correction 0.292845 Eh
Thermal correction to Energy 0.307604 Eh
Thermal correction to Enthalpy 0.308548 Eh
Thermal correction to Gibbs Free Energy 0.249062 Eh
Sum of electronic and zero-point Energies -560.217830 Eh
Sum of electronic and thermal Energies -560.203071 Eh
Sum of electronic and thermal Enthalpies -560.202127 Eh
Sum of electronic and thermal Free Energies -560.261613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5698 -0.0242 -0.5902 0.8208

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6409 -89.2855 -81.8965 -2.0453 -1.6103 -0.6916

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