GENERAL INFO

Title: 000117909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 11 N 3 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: -967.888645295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9729 2.9152 -1.0451 3.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6538 -128.3374 -129.6105 7.7492 -2.9496 -9.4772

JOB |

Energies

Energy Value Units
SCF Done: -967.888642952 Eh
Zero-point correction 0.242041 Eh
Thermal correction to Energy 0.258789 Eh
Thermal correction to Enthalpy 0.259733 Eh
Thermal correction to Gibbs Free Energy 0.195657 Eh
Sum of electronic and zero-point Energies -967.646602 Eh
Sum of electronic and thermal Energies -967.629854 Eh
Sum of electronic and thermal Enthalpies -967.628910 Eh
Sum of electronic and thermal Free Energies -967.692986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9610 3.0150 0.7393 3.6719

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7337 -126.4533 -131.6519 -8.0909 -2.0064 9.0058

Report data Creative Commons License
This HTML file Creative Commons License