GENERAL INFO

Title: 000033944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21528
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: -385.291130197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8136 0.9598 -1.5005 1.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1998 -55.2930 -57.9124 4.8334 -4.4231 1.2526

JOB |

Energies

Energy Value Units
SCF Done: -385.291067135 Eh
Zero-point correction 0.227383 Eh
Thermal correction to Energy 0.237395 Eh
Thermal correction to Enthalpy 0.238339 Eh
Thermal correction to Gibbs Free Energy 0.192162 Eh
Sum of electronic and zero-point Energies -385.063684 Eh
Sum of electronic and thermal Energies -385.053672 Eh
Sum of electronic and thermal Enthalpies -385.052728 Eh
Sum of electronic and thermal Free Energies -385.098905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7900 -0.9218 1.5365 1.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8785 -55.4880 -58.0716 -4.7947 4.5388 1.2978

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