GENERAL INFO

Title: 000088887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 10
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: -937.057521426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9691 -3.0858 -1.0625 3.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2215 -104.4868 -98.3339 -4.4754 11.2239 0.7711

JOB |

Energies

Energy Value Units
SCF Done: -937.057601883 Eh
Zero-point correction 0.286182 Eh
Thermal correction to Energy 0.305502 Eh
Thermal correction to Enthalpy 0.306446 Eh
Thermal correction to Gibbs Free Energy 0.237195 Eh
Sum of electronic and zero-point Energies -936.771420 Eh
Sum of electronic and thermal Energies -936.752100 Eh
Sum of electronic and thermal Enthalpies -936.751155 Eh
Sum of electronic and thermal Free Energies -936.820407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2949 -3.0715 0.6921 3.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4450 -104.3238 -107.2256 1.3627 12.9814 -4.5686

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