GENERAL INFO

Title: 000141271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -344.779357831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4835 0.0001 0.0000 0.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1112 -43.3713 -54.7897 0.0001 0.0006 1.1315

JOB |

Energies

Energy Value Units
SCF Done: -344.779355367 Eh
Zero-point correction 0.174199 Eh
Thermal correction to Energy 0.182283 Eh
Thermal correction to Enthalpy 0.183227 Eh
Thermal correction to Gibbs Free Energy 0.142419 Eh
Sum of electronic and zero-point Energies -344.605156 Eh
Sum of electronic and thermal Energies -344.597072 Eh
Sum of electronic and thermal Enthalpies -344.596128 Eh
Sum of electronic and thermal Free Energies -344.636936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4835 0.0000 0.0000 0.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2032 -43.3290 -54.8319 0.0000 0.0001 0.8916

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