GENERAL INFO

Title: 000114667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 N 4 O 4
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: -951.122721905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6549 3.1298 1.0056 4.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3160 -111.6387 -109.4585 14.0535 -9.4953 -8.8598

JOB |

Energies

Energy Value Units
SCF Done: -951.122742394 Eh
Zero-point correction 0.338419 Eh
Thermal correction to Energy 0.361155 Eh
Thermal correction to Enthalpy 0.362099 Eh
Thermal correction to Gibbs Free Energy 0.284114 Eh
Sum of electronic and zero-point Energies -950.784323 Eh
Sum of electronic and thermal Energies -950.761588 Eh
Sum of electronic and thermal Enthalpies -950.760644 Eh
Sum of electronic and thermal Free Energies -950.838628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6141 -3.0972 1.1934 4.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4758 -110.5724 -110.5631 14.8412 8.4239 8.9638

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