GENERAL INFO

Title: 000058408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -667.750999817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6374 1.2662 0.2565 1.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4323 -74.4987 -94.9404 -5.8272 1.7502 8.1387

JOB |

Energies

Energy Value Units
SCF Done: -667.751011819 Eh
Zero-point correction 0.334164 Eh
Thermal correction to Energy 0.353191 Eh
Thermal correction to Enthalpy 0.354135 Eh
Thermal correction to Gibbs Free Energy 0.285035 Eh
Sum of electronic and zero-point Energies -667.416848 Eh
Sum of electronic and thermal Energies -667.397821 Eh
Sum of electronic and thermal Enthalpies -667.396877 Eh
Sum of electronic and thermal Free Energies -667.465977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6146 1.2977 0.1137 1.4404

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4987 -72.8050 -96.4828 -5.3605 2.3934 5.7850

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