GENERAL INFO

Title: 000048872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -816.236825237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1890 -3.5739 -4.2111 5.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3884 -125.0221 -113.7204 10.6256 8.0994 -9.7100

JOB |

Energies

Energy Value Units
SCF Done: -816.236817749 Eh
Zero-point correction 0.289518 Eh
Thermal correction to Energy 0.307903 Eh
Thermal correction to Enthalpy 0.308847 Eh
Thermal correction to Gibbs Free Energy 0.240404 Eh
Sum of electronic and zero-point Energies -815.947300 Eh
Sum of electronic and thermal Energies -815.928915 Eh
Sum of electronic and thermal Enthalpies -815.927971 Eh
Sum of electronic and thermal Free Energies -815.996414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8401 -5.4893 -1.0396 5.6497

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2548 -129.1857 -111.4888 11.1695 -6.1615 8.9416

Report data Creative Commons License
This HTML file Creative Commons License