GENERAL INFO

Title: 000046361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -346.006900099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.1261 0.0003 0.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8311 -49.1019 -52.8832 0.0073 3.8901 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -346.006857414 Eh
Zero-point correction 0.196182 Eh
Thermal correction to Energy 0.206060 Eh
Thermal correction to Enthalpy 0.207005 Eh
Thermal correction to Gibbs Free Energy 0.160962 Eh
Sum of electronic and zero-point Energies -345.810676 Eh
Sum of electronic and thermal Energies -345.800797 Eh
Sum of electronic and thermal Enthalpies -345.799853 Eh
Sum of electronic and thermal Free Energies -345.845895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.1261 -0.0004 0.1261

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5539 -49.0817 -54.1599 -0.0035 -2.1221 -0.0002

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