GENERAL INFO

Title: 000018374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13559
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: -346.059360091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6133 1.1259 -1.7656 2.1820

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5088 -49.9147 -50.8202 -4.6919 -2.1443 0.9264

JOB |

Energies

Energy Value Units
SCF Done: -346.059356945 Eh
Zero-point correction 0.199500 Eh
Thermal correction to Energy 0.208218 Eh
Thermal correction to Enthalpy 0.209162 Eh
Thermal correction to Gibbs Free Energy 0.167117 Eh
Sum of electronic and zero-point Energies -345.859857 Eh
Sum of electronic and thermal Energies -345.851139 Eh
Sum of electronic and thermal Enthalpies -345.850195 Eh
Sum of electronic and thermal Free Energies -345.892240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6060 1.1147 1.7752 2.1821

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4065 -50.0410 -50.9693 4.7443 -2.0668 -0.9516

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