GENERAL INFO

Title: 000033425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -704.619426306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1211 1.9826 0.2816 2.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3841 -91.7151 -99.8645 0.8911 0.4008 0.9585

JOB |

Energies

Energy Value Units
SCF Done: -704.619413159 Eh
Zero-point correction 0.318270 Eh
Thermal correction to Energy 0.336160 Eh
Thermal correction to Enthalpy 0.337104 Eh
Thermal correction to Gibbs Free Energy 0.271363 Eh
Sum of electronic and zero-point Energies -704.301143 Eh
Sum of electronic and thermal Energies -704.283253 Eh
Sum of electronic and thermal Enthalpies -704.282309 Eh
Sum of electronic and thermal Free Energies -704.348050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1573 -1.9816 0.2705 2.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4167 -91.5626 -99.8866 1.0907 -0.2952 -0.8893

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