GENERAL INFO

Title: 000291897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181523
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: -422.153420610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4048 -2.0914 -2.8048 4.8820

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4945 -62.6836 -62.8070 -2.1202 -9.8142 -0.7367

JOB |

Energies

Energy Value Units
SCF Done: -422.153473956 Eh
Zero-point correction 0.210037 Eh
Thermal correction to Energy 0.220428 Eh
Thermal correction to Enthalpy 0.221373 Eh
Thermal correction to Gibbs Free Energy 0.174505 Eh
Sum of electronic and zero-point Energies -421.943437 Eh
Sum of electronic and thermal Energies -421.933045 Eh
Sum of electronic and thermal Enthalpies -421.932101 Eh
Sum of electronic and thermal Free Energies -421.978969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2826 1.7461 -3.1641 4.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9812 -62.6167 -63.8042 -1.1048 10.6081 1.0562

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