GENERAL INFO

Title: 000033831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 N 5
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: -743.864652912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3879 2.2080 -0.2363 2.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9840 -101.0261 -105.5794 -4.3297 -0.1142 0.0115

JOB |

Energies

Energy Value Units
SCF Done: -743.864661323 Eh
Zero-point correction 0.345603 Eh
Thermal correction to Energy 0.365092 Eh
Thermal correction to Enthalpy 0.366036 Eh
Thermal correction to Gibbs Free Energy 0.294006 Eh
Sum of electronic and zero-point Energies -743.519058 Eh
Sum of electronic and thermal Energies -743.499569 Eh
Sum of electronic and thermal Enthalpies -743.498625 Eh
Sum of electronic and thermal Free Energies -743.570655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3403 -2.2348 0.2581 2.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0007 -101.5157 -105.5818 4.3909 0.0604 0.0007

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