GENERAL INFO

Title: 000287983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11N
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: -251.484950845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0371 -0.2282 1.1078 1.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4687 -37.5497 -39.7804 -0.2952 -0.2923 0.7114

JOB |

Energies

Energy Value Units
SCF Done: -251.484967842 Eh
Zero-point correction 0.151777 Eh
Thermal correction to Energy 0.158754 Eh
Thermal correction to Enthalpy 0.159698 Eh
Thermal correction to Gibbs Free Energy 0.121547 Eh
Sum of electronic and zero-point Energies -251.333191 Eh
Sum of electronic and thermal Energies -251.326214 Eh
Sum of electronic and thermal Enthalpies -251.325270 Eh
Sum of electronic and thermal Free Energies -251.363421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0557 0.2156 1.1096 1.1317

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4209 -37.5566 -39.9127 -0.3120 0.2528 -0.6497

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