GENERAL INFO

Title: 000139963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -251.510850569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9195 -2.0091 0.0113 2.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8838 -39.5525 -38.5960 0.8782 0.0235 0.0094

JOB |

Energies

Energy Value Units
SCF Done: -251.510857787 Eh
Zero-point correction 0.149462 Eh
Thermal correction to Energy 0.157786 Eh
Thermal correction to Enthalpy 0.158730 Eh
Thermal correction to Gibbs Free Energy 0.116224 Eh
Sum of electronic and zero-point Energies -251.361396 Eh
Sum of electronic and thermal Energies -251.353072 Eh
Sum of electronic and thermal Enthalpies -251.352127 Eh
Sum of electronic and thermal Free Energies -251.394633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0124 1.9638 0.0122 2.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9402 -39.6693 -38.5960 1.0666 -0.0211 -0.0130

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