GENERAL INFO

Title: 000070452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -252.700340583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1075 -0.0017 0.8689 0.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4234 -39.0642 -42.0590 -0.0050 -0.1603 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -252.700334802 Eh
Zero-point correction 0.173174 Eh
Thermal correction to Energy 0.181494 Eh
Thermal correction to Enthalpy 0.182438 Eh
Thermal correction to Gibbs Free Energy 0.141339 Eh
Sum of electronic and zero-point Energies -252.527160 Eh
Sum of electronic and thermal Energies -252.518841 Eh
Sum of electronic and thermal Enthalpies -252.517897 Eh
Sum of electronic and thermal Free Energies -252.558996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1340 0.0030 0.8653 0.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4179 -39.0643 -42.1114 -0.0009 0.0426 -0.0072

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