GENERAL INFO

Title: 000259105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16N2
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: -385.289805462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8668 0.1086 -1.7079 2.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2193 -56.2997 -58.3209 -2.5176 -2.6800 -1.4041

JOB |

Energies

Energy Value Units
SCF Done: -385.289811241 Eh
Zero-point correction 0.222417 Eh
Thermal correction to Energy 0.234689 Eh
Thermal correction to Enthalpy 0.235633 Eh
Thermal correction to Gibbs Free Energy 0.182723 Eh
Sum of electronic and zero-point Energies -385.067394 Eh
Sum of electronic and thermal Energies -385.055122 Eh
Sum of electronic and thermal Enthalpies -385.054178 Eh
Sum of electronic and thermal Free Energies -385.107089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8516 -0.9364 -1.4519 2.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9796 -58.6261 -56.0368 -3.5337 -0.6919 -1.1263

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