GENERAL INFO

Title: 000138230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -306.754472491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1123 -0.1404 -0.0381 0.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8810 -41.4481 -47.4266 3.2850 0.6174 -0.6984

JOB |

Energies

Energy Value Units
SCF Done: -306.754485914 Eh
Zero-point correction 0.166187 Eh
Thermal correction to Energy 0.175397 Eh
Thermal correction to Enthalpy 0.176341 Eh
Thermal correction to Gibbs Free Energy 0.131670 Eh
Sum of electronic and zero-point Energies -306.588299 Eh
Sum of electronic and thermal Energies -306.579089 Eh
Sum of electronic and thermal Enthalpies -306.578145 Eh
Sum of electronic and thermal Free Energies -306.622816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1086 -0.1292 0.0736 0.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7348 -41.5514 -47.4947 -3.0671 1.2003 -0.6419

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