GENERAL INFO

Title: 000100750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81281
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: -799.668312699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3840 0.0878 -5.2267 5.4076

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3725 -114.7626 -107.1606 -23.8104 -1.9231 -4.7669

JOB |

Energies

Energy Value Units
SCF Done: -799.668315083 Eh
Zero-point correction 0.313533 Eh
Thermal correction to Energy 0.330995 Eh
Thermal correction to Enthalpy 0.331940 Eh
Thermal correction to Gibbs Free Energy 0.269603 Eh
Sum of electronic and zero-point Energies -799.354782 Eh
Sum of electronic and thermal Energies -799.337320 Eh
Sum of electronic and thermal Enthalpies -799.336376 Eh
Sum of electronic and thermal Free Energies -799.398713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3467 -0.1845 5.2334 5.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5901 -117.1987 -107.3543 23.4703 -0.0141 3.9734

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