GENERAL INFO

Title: 000006341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3729
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: -134.964635136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0360 -1.0058 0.0000 1.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.1566 -19.3780 -18.5908 -2.6239 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -134.964638963 Eh
Zero-point correction 0.090649 Eh
Thermal correction to Energy 0.095226 Eh
Thermal correction to Enthalpy 0.096170 Eh
Thermal correction to Gibbs Free Energy 0.065012 Eh
Sum of electronic and zero-point Energies -134.873990 Eh
Sum of electronic and thermal Energies -134.869413 Eh
Sum of electronic and thermal Enthalpies -134.868469 Eh
Sum of electronic and thermal Free Energies -134.899627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9811 -1.0594 0.0000 1.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.9579 -19.7894 -18.5908 -2.9681 0.0001 0.0001

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