GENERAL INFO

Title: 000033419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 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: -783.128835530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5427 0.0435 0.7641 2.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6929 -97.9903 -113.3309 0.0551 -1.1304 -0.2171

JOB |

Energies

Energy Value Units
SCF Done: -783.128821047 Eh
Zero-point correction 0.373810 Eh
Thermal correction to Energy 0.395128 Eh
Thermal correction to Enthalpy 0.396073 Eh
Thermal correction to Gibbs Free Energy 0.321724 Eh
Sum of electronic and zero-point Energies -782.755011 Eh
Sum of electronic and thermal Energies -782.733693 Eh
Sum of electronic and thermal Enthalpies -782.732749 Eh
Sum of electronic and thermal Free Energies -782.807097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5370 0.0382 0.7833 2.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8433 -98.0000 -113.3513 0.0176 -1.1050 -0.4553

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