GENERAL INFO

Title: 000159662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 23 N 7
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: -739.024909230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4334 1.5381 -0.8466 1.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4509 -89.7707 -98.0669 -0.7578 9.7397 -4.2191

JOB |

Energies

Energy Value Units
SCF Done: -739.024908526 Eh
Zero-point correction 0.340261 Eh
Thermal correction to Energy 0.360646 Eh
Thermal correction to Enthalpy 0.361590 Eh
Thermal correction to Gibbs Free Energy 0.286836 Eh
Sum of electronic and zero-point Energies -738.684647 Eh
Sum of electronic and thermal Energies -738.664263 Eh
Sum of electronic and thermal Enthalpies -738.663319 Eh
Sum of electronic and thermal Free Energies -738.738073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4277 -1.4278 -1.0245 1.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4908 -90.9338 -96.8949 0.7188 -9.9005 5.0306

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