GENERAL INFO

Title: 000088098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 N 2
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: -307.987388930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2601 0.2515 0.0869 0.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1654 -49.8409 -42.4586 4.2751 1.7901 -1.5941

JOB |

Energies

Energy Value Units
SCF Done: -307.987419231 Eh
Zero-point correction 0.190711 Eh
Thermal correction to Energy 0.200506 Eh
Thermal correction to Enthalpy 0.201451 Eh
Thermal correction to Gibbs Free Energy 0.156292 Eh
Sum of electronic and zero-point Energies -307.796708 Eh
Sum of electronic and thermal Energies -307.786913 Eh
Sum of electronic and thermal Enthalpies -307.785969 Eh
Sum of electronic and thermal Free Energies -307.831127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2741 -0.2330 -0.0947 0.3721

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6845 -49.9717 -42.8043 -3.6749 -1.9013 -2.2512

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