GENERAL INFO

Title: 000144189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 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: -893.883154288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1317 0.2036 0.2640 3.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1215 -127.7995 -115.4160 -2.9559 0.8358 1.7421

JOB |

Energies

Energy Value Units
SCF Done: -893.883201134 Eh
Zero-point correction 0.258590 Eh
Thermal correction to Energy 0.276045 Eh
Thermal correction to Enthalpy 0.276990 Eh
Thermal correction to Gibbs Free Energy 0.211674 Eh
Sum of electronic and zero-point Energies -893.624611 Eh
Sum of electronic and thermal Energies -893.607156 Eh
Sum of electronic and thermal Enthalpies -893.606211 Eh
Sum of electronic and thermal Free Energies -893.671528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1452 0.1565 -0.0070 3.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9843 -115.1043 -128.2453 -1.8211 0.0298 0.0764

Report data Creative Commons License
This HTML file Creative Commons License