GENERAL INFO

Title: 000021676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -498.679375862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9037 1.2068 0.5563 8.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2395 -54.4748 -61.6875 -7.7093 -1.5533 2.5732

JOB |

Energies

Energy Value Units
SCF Done: -498.679328289 Eh
Zero-point correction 0.234470 Eh
Thermal correction to Energy 0.246778 Eh
Thermal correction to Enthalpy 0.247722 Eh
Thermal correction to Gibbs Free Energy 0.195333 Eh
Sum of electronic and zero-point Energies -498.444858 Eh
Sum of electronic and thermal Energies -498.432550 Eh
Sum of electronic and thermal Enthalpies -498.431606 Eh
Sum of electronic and thermal Free Energies -498.483996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1643 -0.8423 0.1033 7.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8074 -54.6715 -62.4611 -6.2126 -1.2004 -0.1714

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