GENERAL INFO

Title: 000138573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -384.069349650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2007 0.0000 0.0000 0.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9245 -52.9529 -58.6851 0.0000 -0.0003 -0.8276

JOB |

Energies

Energy Value Units
SCF Done: -384.069350014 Eh
Zero-point correction 0.206251 Eh
Thermal correction to Energy 0.214267 Eh
Thermal correction to Enthalpy 0.215211 Eh
Thermal correction to Gibbs Free Energy 0.173958 Eh
Sum of electronic and zero-point Energies -383.863099 Eh
Sum of electronic and thermal Energies -383.855083 Eh
Sum of electronic and thermal Enthalpies -383.854139 Eh
Sum of electronic and thermal Free Energies -383.895392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2006 0.0000 0.0000 0.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9223 -52.9261 -58.7118 0.0000 0.0002 0.7283

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