GENERAL INFO

Title: 000145628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79211
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: -345.993760701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6594 0.5776 -1.1551 1.4500

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2186 -54.4943 -49.8920 -2.1910 -0.7329 1.1767

JOB |

Energies

Energy Value Units
SCF Done: -345.993794711 Eh
Zero-point correction 0.193636 Eh
Thermal correction to Energy 0.203863 Eh
Thermal correction to Enthalpy 0.204807 Eh
Thermal correction to Gibbs Free Energy 0.159290 Eh
Sum of electronic and zero-point Energies -345.800159 Eh
Sum of electronic and thermal Energies -345.789932 Eh
Sum of electronic and thermal Enthalpies -345.788987 Eh
Sum of electronic and thermal Free Energies -345.834505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9198 1.1027 -0.1971 1.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0863 -50.2592 -53.9908 -1.0334 -1.2614 2.1967

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