GENERAL INFO

Title: 000117175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89723
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: -385.309783410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1107 0.6392 0.6595 1.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8246 -54.5989 -57.3225 -2.7671 5.0323 1.0653

JOB |

Energies

Energy Value Units
SCF Done: -385.309800323 Eh
Zero-point correction 0.227033 Eh
Thermal correction to Energy 0.237203 Eh
Thermal correction to Enthalpy 0.238147 Eh
Thermal correction to Gibbs Free Energy 0.192916 Eh
Sum of electronic and zero-point Energies -385.082767 Eh
Sum of electronic and thermal Energies -385.072597 Eh
Sum of electronic and thermal Enthalpies -385.071653 Eh
Sum of electronic and thermal Free Energies -385.116884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1109 -0.6790 0.6182 1.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4085 -54.7891 -57.6691 -2.8697 -5.0709 -1.2150

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