GENERAL INFO

Title: 000143728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 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: -386.445511999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3890 0.6330 0.9155 1.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2205 -59.3509 -59.2422 0.2145 -0.6854 0.2478

JOB |

Energies

Energy Value Units
SCF Done: -386.445536816 Eh
Zero-point correction 0.243233 Eh
Thermal correction to Energy 0.255460 Eh
Thermal correction to Enthalpy 0.256404 Eh
Thermal correction to Gibbs Free Energy 0.207149 Eh
Sum of electronic and zero-point Energies -386.202304 Eh
Sum of electronic and thermal Energies -386.190077 Eh
Sum of electronic and thermal Enthalpies -386.189133 Eh
Sum of electronic and thermal Free Energies -386.238388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4755 1.0205 0.3482 1.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1103 -59.1789 -59.6866 -0.0653 -0.2239 -0.0003

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