GENERAL INFO

Title: 000142727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76145
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: -307.944581651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6776 -0.5047 1.1485 1.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9607 -45.3760 -45.9847 1.2225 -0.5054 -0.1562

JOB |

Energies

Energy Value Units
SCF Done: -307.944587432 Eh
Zero-point correction 0.188452 Eh
Thermal correction to Energy 0.198068 Eh
Thermal correction to Enthalpy 0.199012 Eh
Thermal correction to Gibbs Free Energy 0.155010 Eh
Sum of electronic and zero-point Energies -307.756135 Eh
Sum of electronic and thermal Energies -307.746519 Eh
Sum of electronic and thermal Enthalpies -307.745575 Eh
Sum of electronic and thermal Free Energies -307.789577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7999 0.9303 0.7260 1.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0596 -45.4089 -46.0492 1.3885 0.3310 -0.0005

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