GENERAL INFO

Title: 000061236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44962
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: -252.700820158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0640 0.0369 -0.8331 0.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7686 -38.7148 -42.0836 -0.1117 0.8343 0.3595

JOB |

Energies

Energy Value Units
SCF Done: -252.700842724 Eh
Zero-point correction 0.173473 Eh
Thermal correction to Energy 0.181836 Eh
Thermal correction to Enthalpy 0.182780 Eh
Thermal correction to Gibbs Free Energy 0.141212 Eh
Sum of electronic and zero-point Energies -252.527370 Eh
Sum of electronic and thermal Energies -252.519007 Eh
Sum of electronic and thermal Enthalpies -252.518062 Eh
Sum of electronic and thermal Free Energies -252.559630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0782 -0.0369 0.8319 0.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7434 -38.7052 -42.1905 0.1033 -0.7870 0.3165

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