GENERAL INFO

Title: 000021150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -385.307422301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8925 -0.9122 -0.5855 2.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2652 -55.8949 -55.2840 -1.4903 -0.9330 -3.1193

JOB |

Energies

Energy Value Units
SCF Done: -385.307486448 Eh
Zero-point correction 0.226930 Eh
Thermal correction to Energy 0.237126 Eh
Thermal correction to Enthalpy 0.238070 Eh
Thermal correction to Gibbs Free Energy 0.192791 Eh
Sum of electronic and zero-point Energies -385.080557 Eh
Sum of electronic and thermal Energies -385.070361 Eh
Sum of electronic and thermal Enthalpies -385.069417 Eh
Sum of electronic and thermal Free Energies -385.114695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8520 1.0844 -0.3885 2.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1438 -57.7028 -53.6824 -1.7921 1.0068 2.5471

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