GENERAL INFO

Title: 000033418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21848
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: -704.619805757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5945 0.0210 0.8323 2.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4282 -83.5098 -99.8817 0.0068 -1.6803 -0.0966

JOB |

Energies

Energy Value Units
SCF Done: -704.619802572 Eh
Zero-point correction 0.318982 Eh
Thermal correction to Energy 0.337606 Eh
Thermal correction to Enthalpy 0.338550 Eh
Thermal correction to Gibbs Free Energy 0.269589 Eh
Sum of electronic and zero-point Energies -704.300821 Eh
Sum of electronic and thermal Energies -704.282196 Eh
Sum of electronic and thermal Enthalpies -704.281252 Eh
Sum of electronic and thermal Free Energies -704.350213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5921 0.0027 0.8402 2.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4528 -83.5094 -99.9203 -0.0066 -1.6374 -0.0560

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