GENERAL INFO

Title: 000147630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -307.956856860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0613 0.1022 -1.7305 1.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9677 -47.4089 -43.3900 -0.8622 3.4230 0.1086

JOB |

Energies

Energy Value Units
SCF Done: -307.956840236 Eh
Zero-point correction 0.190062 Eh
Thermal correction to Energy 0.199926 Eh
Thermal correction to Enthalpy 0.200870 Eh
Thermal correction to Gibbs Free Energy 0.154756 Eh
Sum of electronic and zero-point Energies -307.766779 Eh
Sum of electronic and thermal Energies -307.756914 Eh
Sum of electronic and thermal Enthalpies -307.755970 Eh
Sum of electronic and thermal Free Energies -307.802085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1036 0.1274 -1.7268 1.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8003 -47.3079 -43.9618 -0.3991 -3.4817 -0.6211

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