GENERAL INFO

Title: 000007894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5746
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: -252.717024092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2671 -0.0304 1.3028 1.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6842 -39.0658 -41.6659 0.0665 -3.7336 1.0202

JOB |

Energies

Energy Value Units
SCF Done: -252.717061438 Eh
Zero-point correction 0.174203 Eh
Thermal correction to Energy 0.182688 Eh
Thermal correction to Enthalpy 0.183632 Eh
Thermal correction to Gibbs Free Energy 0.141971 Eh
Sum of electronic and zero-point Energies -252.542858 Eh
Sum of electronic and thermal Energies -252.534374 Eh
Sum of electronic and thermal Enthalpies -252.533430 Eh
Sum of electronic and thermal Free Energies -252.575090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3127 0.0282 1.2928 1.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4282 -39.0461 -41.9911 0.0446 3.5953 -0.8955

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