GENERAL INFO

Title: 000136700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69385
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: -133.738529637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2602 -1.8016 -0.1849 1.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.7928 -20.7036 -19.7988 -0.4224 -0.0924 -0.1503

JOB |

Energies

Energy Value Units
SCF Done: -133.738526556 Eh
Zero-point correction 0.066556 Eh
Thermal correction to Energy 0.070477 Eh
Thermal correction to Enthalpy 0.071422 Eh
Thermal correction to Gibbs Free Energy 0.041751 Eh
Sum of electronic and zero-point Energies -133.671970 Eh
Sum of electronic and thermal Energies -133.668049 Eh
Sum of electronic and thermal Enthalpies -133.667105 Eh
Sum of electronic and thermal Free Energies -133.696775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2546 1.8118 0.0013 1.8296

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.8167 -21.0607 -19.7781 -0.5336 -0.0028 0.0057

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