GENERAL INFO

Title: 000255400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23N7
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: -891.274631819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5573 -2.2672 0.1218 2.3378

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7611 -121.8566 -119.0881 -1.0166 -2.6367 0.3324

JOB |

Energies

Energy Value Units
SCF Done: -891.274658244 Eh
Zero-point correction 0.369812 Eh
Thermal correction to Energy 0.388753 Eh
Thermal correction to Enthalpy 0.389697 Eh
Thermal correction to Gibbs Free Energy 0.322080 Eh
Sum of electronic and zero-point Energies -890.904846 Eh
Sum of electronic and thermal Energies -890.885905 Eh
Sum of electronic and thermal Enthalpies -890.884961 Eh
Sum of electronic and thermal Free Energies -890.952578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5109 -2.2772 0.1394 2.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5271 -121.9224 -119.2842 -0.5722 -1.9340 0.3559

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