GENERAL INFO

Title: 000001713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 3 O 3
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: -1045.36975440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0334 3.9550 -1.6072 4.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2905 -129.3235 -128.7915 -20.1861 5.1274 5.3198

JOB |

Energies

Energy Value Units
SCF Done: -1045.36967963 Eh
Zero-point correction 0.290743 Eh
Thermal correction to Energy 0.309195 Eh
Thermal correction to Enthalpy 0.310139 Eh
Thermal correction to Gibbs Free Energy 0.242483 Eh
Sum of electronic and zero-point Energies -1045.078936 Eh
Sum of electronic and thermal Energies -1045.060485 Eh
Sum of electronic and thermal Enthalpies -1045.059541 Eh
Sum of electronic and thermal Free Energies -1045.127197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4521 4.0913 1.1339 4.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5424 -136.1316 -127.2907 18.0974 2.5368 -4.8239

Report data Creative Commons License
This HTML file Creative Commons License