GENERAL INFO

Title: 000145579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 6 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -910.142903646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0112 6.5602 0.0143 6.5602

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0529 -110.5741 -106.9263 -0.0761 1.1236 -0.0092

JOB |

Energies

Energy Value Units
SCF Done: -910.142910124 Eh
Zero-point correction 0.344683 Eh
Thermal correction to Energy 0.365579 Eh
Thermal correction to Enthalpy 0.366524 Eh
Thermal correction to Gibbs Free Energy 0.293300 Eh
Sum of electronic and zero-point Energies -909.798227 Eh
Sum of electronic and thermal Energies -909.777331 Eh
Sum of electronic and thermal Enthalpies -909.776387 Eh
Sum of electronic and thermal Free Energies -909.849610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -6.5602 0.0013 6.5602

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0134 -110.6396 -106.9657 0.0044 -1.7341 0.0038

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