GENERAL INFO

Title: 000084552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54800
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: -252.712421420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0542 -0.9205 -0.3378 0.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7277 -40.8841 -40.5281 0.7693 -0.0852 -2.2740

JOB |

Energies

Energy Value Units
SCF Done: -252.712412071 Eh
Zero-point correction 0.172847 Eh
Thermal correction to Energy 0.181325 Eh
Thermal correction to Enthalpy 0.182269 Eh
Thermal correction to Gibbs Free Energy 0.141244 Eh
Sum of electronic and zero-point Energies -252.539565 Eh
Sum of electronic and thermal Energies -252.531087 Eh
Sum of electronic and thermal Enthalpies -252.530143 Eh
Sum of electronic and thermal Free Energies -252.571168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0284 -0.3599 0.9137 0.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7495 -38.4343 -43.0283 -0.5759 0.6618 -0.0923

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