GENERAL INFO

Title: 000012249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6517
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: -252.710136638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2910 0.9323 -0.5845 1.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8450 -42.4395 -38.0636 0.9401 -0.6277 0.3603

JOB |

Energies

Energy Value Units
SCF Done: -252.710142473 Eh
Zero-point correction 0.173672 Eh
Thermal correction to Energy 0.182149 Eh
Thermal correction to Enthalpy 0.183093 Eh
Thermal correction to Gibbs Free Energy 0.141388 Eh
Sum of electronic and zero-point Energies -252.536470 Eh
Sum of electronic and thermal Energies -252.527993 Eh
Sum of electronic and thermal Enthalpies -252.527049 Eh
Sum of electronic and thermal Free Energies -252.568755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3180 -0.9433 -0.5518 1.1381

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7962 -42.5303 -38.0550 0.8665 0.6013 -0.2554

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