GENERAL INFO

Title: 000020798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -817.525122777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7743 5.1433 0.3615 8.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1490 -97.0925 -116.4463 -8.2666 -1.5459 -1.8023

JOB |

Energies

Energy Value Units
SCF Done: -817.525112958 Eh
Zero-point correction 0.316213 Eh
Thermal correction to Energy 0.333924 Eh
Thermal correction to Enthalpy 0.334868 Eh
Thermal correction to Gibbs Free Energy 0.268308 Eh
Sum of electronic and zero-point Energies -817.208900 Eh
Sum of electronic and thermal Energies -817.191189 Eh
Sum of electronic and thermal Enthalpies -817.190245 Eh
Sum of electronic and thermal Free Energies -817.256805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6721 5.2877 0.0144 8.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8615 -97.8389 -116.1656 10.1364 -0.9506 2.7180

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