GENERAL INFO

Title: 000136640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69436
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: -346.014090129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0889 1.2865 0.1101 1.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2794 -51.3579 -53.1893 -0.4020 -0.2289 0.1373

JOB |

Energies

Energy Value Units
SCF Done: -346.014083438 Eh
Zero-point correction 0.194600 Eh
Thermal correction to Energy 0.204985 Eh
Thermal correction to Enthalpy 0.205929 Eh
Thermal correction to Gibbs Free Energy 0.160138 Eh
Sum of electronic and zero-point Energies -345.819483 Eh
Sum of electronic and thermal Energies -345.809099 Eh
Sum of electronic and thermal Enthalpies -345.808155 Eh
Sum of electronic and thermal Free Energies -345.853946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -1.2943 0.0032 1.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2540 -51.5727 -53.1951 -0.0005 -0.2462 0.0011

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