GENERAL INFO

Title: 000160381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 4 O 1
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: -951.596000288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7228 1.0530 -2.4604 3.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6874 -115.5275 -130.7339 -3.8784 7.3476 -9.0452

JOB |

Energies

Energy Value Units
SCF Done: -951.596017756 Eh
Zero-point correction 0.320586 Eh
Thermal correction to Energy 0.339942 Eh
Thermal correction to Enthalpy 0.340887 Eh
Thermal correction to Gibbs Free Energy 0.271073 Eh
Sum of electronic and zero-point Energies -951.275432 Eh
Sum of electronic and thermal Energies -951.256075 Eh
Sum of electronic and thermal Enthalpies -951.255131 Eh
Sum of electronic and thermal Free Energies -951.324945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7458 -2.4683 0.9716 3.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6607 -112.4912 -132.9823 7.8678 -3.5598 3.0376

Report data Creative Commons License
This HTML file Creative Commons License