GENERAL INFO

Title: 000139019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71607
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: -346.030626241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1994 1.1761 1.5117 1.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9503 -51.2851 -52.0904 1.1268 0.9463 1.4065

JOB |

Energies

Energy Value Units
SCF Done: -346.030617941 Eh
Zero-point correction 0.193516 Eh
Thermal correction to Energy 0.204294 Eh
Thermal correction to Enthalpy 0.205239 Eh
Thermal correction to Gibbs Free Energy 0.157837 Eh
Sum of electronic and zero-point Energies -345.837102 Eh
Sum of electronic and thermal Energies -345.826323 Eh
Sum of electronic and thermal Enthalpies -345.825379 Eh
Sum of electronic and thermal Free Energies -345.872781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1777 1.3009 1.4086 1.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9274 -51.2003 -52.3129 1.1766 0.9270 1.2514

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