GENERAL INFO

Title: 000009033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -133.715022040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -1.3430 -1.6516 2.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3014 -21.3277 -17.4464 0.0028 0.0023 -2.5384

JOB |

Energies

Energy Value Units
SCF Done: -133.715008207 Eh
Zero-point correction 0.068140 Eh
Thermal correction to Energy 0.071471 Eh
Thermal correction to Enthalpy 0.072415 Eh
Thermal correction to Gibbs Free Energy 0.043868 Eh
Sum of electronic and zero-point Energies -133.646869 Eh
Sum of electronic and thermal Energies -133.643538 Eh
Sum of electronic and thermal Enthalpies -133.642593 Eh
Sum of electronic and thermal Free Energies -133.671140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.1218 1.8092 2.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.3015 -20.6400 -18.2858 0.0000 0.0000 3.0014

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