GENERAL INFO

Title: 000159236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 4 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: -799.580733519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7253 3.4143 -3.2366 6.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5304 -98.2097 -100.4110 -10.8392 5.3651 -1.7556

JOB |

Energies

Energy Value Units
SCF Done: -799.580755479 Eh
Zero-point correction 0.311667 Eh
Thermal correction to Energy 0.330821 Eh
Thermal correction to Enthalpy 0.331765 Eh
Thermal correction to Gibbs Free Energy 0.259420 Eh
Sum of electronic and zero-point Energies -799.269089 Eh
Sum of electronic and thermal Energies -799.249934 Eh
Sum of electronic and thermal Enthalpies -799.248990 Eh
Sum of electronic and thermal Free Energies -799.321335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7496 -4.1999 -2.0767 6.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8984 -97.6615 -101.0457 -12.6355 -1.9962 0.9587

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