GENERAL INFO

Title: 000241106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N2
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: -422.175337382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1203 0.0052 -3.5021 3.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5819 -64.4881 -59.6826 -0.1682 2.9284 -0.0745

JOB |

Energies

Energy Value Units
SCF Done: -422.175335117 Eh
Zero-point correction 0.208478 Eh
Thermal correction to Energy 0.219411 Eh
Thermal correction to Enthalpy 0.220356 Eh
Thermal correction to Gibbs Free Energy 0.170925 Eh
Sum of electronic and zero-point Energies -421.966857 Eh
Sum of electronic and thermal Energies -421.955924 Eh
Sum of electronic and thermal Enthalpies -421.954980 Eh
Sum of electronic and thermal Free Energies -422.004410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1049 0.0057 3.5026 3.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5751 -64.4917 -59.9657 0.0048 -3.2913 0.0080

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