GENERAL INFO

Title: 000203485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -894.850615358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7167 0.1138 -0.0757 3.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7118 -109.5003 -121.9228 -0.9776 -0.5814 -2.5875

JOB |

Energies

Energy Value Units
SCF Done: -894.850626379 Eh
Zero-point correction 0.349746 Eh
Thermal correction to Energy 0.369797 Eh
Thermal correction to Enthalpy 0.370742 Eh
Thermal correction to Gibbs Free Energy 0.299924 Eh
Sum of electronic and zero-point Energies -894.500881 Eh
Sum of electronic and thermal Energies -894.480829 Eh
Sum of electronic and thermal Enthalpies -894.479885 Eh
Sum of electronic and thermal Free Energies -894.550702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7161 0.1313 0.0514 3.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8760 -108.9922 -122.4312 0.8729 -0.7304 -0.3364

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