GENERAL INFO

Title: 000033993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -253.083039458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2241 -0.0895 -0.0057 1.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4817 -32.1227 -32.1115 0.4341 0.0365 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -253.083058697 Eh
Zero-point correction 0.188656 Eh
Thermal correction to Energy 0.196855 Eh
Thermal correction to Enthalpy 0.197799 Eh
Thermal correction to Gibbs Free Energy 0.157282 Eh
Sum of electronic and zero-point Energies -252.894403 Eh
Sum of electronic and thermal Energies -252.886204 Eh
Sum of electronic and thermal Enthalpies -252.885260 Eh
Sum of electronic and thermal Free Energies -252.925777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2362 0.0625 -0.0015 1.2378

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4588 -32.1404 -32.1108 -0.3240 0.0056 0.0039

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