GENERAL INFO

Title: 000000674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 7 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: -134.953059869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.3698 1.1038 1.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.1445 -20.5156 -20.9607 0.0001 0.0001 -2.2607

JOB |

Energies

Energy Value Units
SCF Done: -134.953069344 Eh
Zero-point correction 0.090209 Eh
Thermal correction to Energy 0.094765 Eh
Thermal correction to Enthalpy 0.095710 Eh
Thermal correction to Gibbs Free Energy 0.064587 Eh
Sum of electronic and zero-point Energies -134.862860 Eh
Sum of electronic and thermal Energies -134.858304 Eh
Sum of electronic and thermal Enthalpies -134.857360 Eh
Sum of electronic and thermal Free Energies -134.888483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1695 1.1517 1.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.1444 -19.7612 -21.8503 0.0000 0.0000 2.1074

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