GENERAL INFO

Title: 000035693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 8
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: -868.027197834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1397 -1.7336 4.1549 6.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3410 -98.1050 -112.0095 4.7601 0.6993 -3.5684

JOB |

Energies

Energy Value Units
SCF Done: -868.027238865 Eh
Zero-point correction 0.324031 Eh
Thermal correction to Energy 0.344589 Eh
Thermal correction to Enthalpy 0.345534 Eh
Thermal correction to Gibbs Free Energy 0.273116 Eh
Sum of electronic and zero-point Energies -867.703207 Eh
Sum of electronic and thermal Energies -867.682649 Eh
Sum of electronic and thermal Enthalpies -867.681705 Eh
Sum of electronic and thermal Free Energies -867.754122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2774 0.8719 4.2504 6.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8830 -99.0052 -110.8337 5.0984 -0.7966 5.0374

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