GENERAL INFO

Title: 000027486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 5 O 2
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: -1084.35554185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9917 -2.3604 -0.5747 2.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0807 -127.6575 -141.4889 -1.4371 -0.4480 1.2031

JOB |

Energies

Energy Value Units
SCF Done: -1084.35548697 Eh
Zero-point correction 0.383878 Eh
Thermal correction to Energy 0.407676 Eh
Thermal correction to Enthalpy 0.408621 Eh
Thermal correction to Gibbs Free Energy 0.329528 Eh
Sum of electronic and zero-point Energies -1083.971609 Eh
Sum of electronic and thermal Energies -1083.947811 Eh
Sum of electronic and thermal Enthalpies -1083.946866 Eh
Sum of electronic and thermal Free Energies -1084.025959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9482 2.3120 0.7993 2.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0345 -127.9559 -141.0445 1.6186 0.5628 2.6517

Report data Creative Commons License
This HTML file Creative Commons License