GENERAL INFO

Title: 000018684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 11 N 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -229.825002346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6324 -0.0041 -0.4311 1.6884

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.2901 -23.2668 -25.0039 0.0082 3.2158 -0.0085

JOB |

Energies

Energy Value Units
SCF Done: -229.825007173 Eh
Zero-point correction 0.148179 Eh
Thermal correction to Energy 0.155100 Eh
Thermal correction to Enthalpy 0.156044 Eh
Thermal correction to Gibbs Free Energy 0.118958 Eh
Sum of electronic and zero-point Energies -229.676828 Eh
Sum of electronic and thermal Energies -229.669907 Eh
Sum of electronic and thermal Enthalpies -229.668963 Eh
Sum of electronic and thermal Free Energies -229.706049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 1.5290 -0.3170 1.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2667 -26.9060 -24.4740 0.0020 -0.0014 3.0643

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