GENERAL INFO

Title: 000012246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6520
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: -252.720240847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0817 0.3096 1.1979 1.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9421 -37.9955 -41.8923 -0.6193 -1.6709 1.4911

JOB |

Energies

Energy Value Units
SCF Done: -252.720227902 Eh
Zero-point correction 0.174017 Eh
Thermal correction to Energy 0.182540 Eh
Thermal correction to Enthalpy 0.183484 Eh
Thermal correction to Gibbs Free Energy 0.141676 Eh
Sum of electronic and zero-point Energies -252.546211 Eh
Sum of electronic and thermal Energies -252.537688 Eh
Sum of electronic and thermal Enthalpies -252.536744 Eh
Sum of electronic and thermal Free Energies -252.578552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0924 0.3521 1.1854 1.2400

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9130 -37.8931 -42.0592 -0.6905 -1.6194 1.3392

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