GENERAL INFO

Title: 000005829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2484
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: -307.964215750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0046 1.0152 -0.0053 1.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0200 -45.9975 -46.2950 0.0136 -0.2595 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -307.964232931 Eh
Zero-point correction 0.189056 Eh
Thermal correction to Energy 0.198596 Eh
Thermal correction to Enthalpy 0.199541 Eh
Thermal correction to Gibbs Free Energy 0.155510 Eh
Sum of electronic and zero-point Energies -307.775177 Eh
Sum of electronic and thermal Energies -307.765636 Eh
Sum of electronic and thermal Enthalpies -307.764692 Eh
Sum of electronic and thermal Free Energies -307.808723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0009 -1.0153 1.0153

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0064 -46.3082 -46.0386 -0.1547 -0.0011 -0.0006

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