GENERAL INFO

Title: 000140746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72452
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: -133.750691065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9077 2.0724 0.0001 2.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.0749 -19.5420 -19.8055 2.6735 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -133.750686505 Eh
Zero-point correction 0.066891 Eh
Thermal correction to Energy 0.070853 Eh
Thermal correction to Enthalpy 0.071797 Eh
Thermal correction to Gibbs Free Energy 0.041937 Eh
Sum of electronic and zero-point Energies -133.683795 Eh
Sum of electronic and thermal Energies -133.679833 Eh
Sum of electronic and thermal Enthalpies -133.678889 Eh
Sum of electronic and thermal Free Energies -133.708749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7810 2.1235 0.0000 2.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.8516 -20.0202 -19.8054 2.6578 0.0001 0.0000

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