GENERAL INFO

Title: 000108137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 3 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: -895.066050947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8831 2.1871 2.6288 3.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0919 -106.1069 -132.1656 8.4078 -21.4245 -2.1181

JOB |

Energies

Energy Value Units
SCF Done: -895.066062584 Eh
Zero-point correction 0.279328 Eh
Thermal correction to Energy 0.298066 Eh
Thermal correction to Enthalpy 0.299011 Eh
Thermal correction to Gibbs Free Energy 0.228907 Eh
Sum of electronic and zero-point Energies -894.786734 Eh
Sum of electronic and thermal Energies -894.767996 Eh
Sum of electronic and thermal Enthalpies -894.767052 Eh
Sum of electronic and thermal Free Energies -894.837155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8734 -1.6643 -2.9902 3.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7544 -106.3165 -132.0294 -12.2759 19.3191 2.9158

Report data Creative Commons License
This HTML file Creative Commons License