GENERAL INFO

Title: 000092251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60123
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: -384.089533916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9171 2.7051 -0.9869 3.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0161 -65.9568 -54.8400 -4.5018 1.5045 4.9423

JOB |

Energies

Energy Value Units
SCF Done: -384.089482338 Eh
Zero-point correction 0.200180 Eh
Thermal correction to Energy 0.211491 Eh
Thermal correction to Enthalpy 0.212435 Eh
Thermal correction to Gibbs Free Energy 0.164287 Eh
Sum of electronic and zero-point Energies -383.889303 Eh
Sum of electronic and thermal Energies -383.877991 Eh
Sum of electronic and thermal Enthalpies -383.877047 Eh
Sum of electronic and thermal Free Energies -383.925195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1974 -2.9053 0.8080 3.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5667 -68.6272 -54.1103 1.0802 -0.1730 4.1475

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