GENERAL INFO

Title: 000139018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71608
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: -346.026522895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3163 1.7489 1.0439 2.0612

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9504 -50.7915 -51.9791 1.8618 0.1455 0.9955

JOB |

Energies

Energy Value Units
SCF Done: -346.026497743 Eh
Zero-point correction 0.193961 Eh
Thermal correction to Energy 0.204857 Eh
Thermal correction to Enthalpy 0.205802 Eh
Thermal correction to Gibbs Free Energy 0.157285 Eh
Sum of electronic and zero-point Energies -345.832537 Eh
Sum of electronic and thermal Energies -345.821640 Eh
Sum of electronic and thermal Enthalpies -345.820696 Eh
Sum of electronic and thermal Free Energies -345.869213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2552 1.9025 0.7512 2.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8487 -50.8349 -52.2156 1.8039 -0.0213 0.8034

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