GENERAL INFO

Title: 000021821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 1 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: -1429.65775175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0863 -2.4224 3.4800 4.7255

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7734 -118.9294 -152.0978 5.3532 0.7275 -5.1485

JOB |

Energies

Energy Value Units
SCF Done: -1429.65786373 Eh
Zero-point correction 0.277018 Eh
Thermal correction to Energy 0.297009 Eh
Thermal correction to Enthalpy 0.297954 Eh
Thermal correction to Gibbs Free Energy 0.227089 Eh
Sum of electronic and zero-point Energies -1429.380846 Eh
Sum of electronic and thermal Energies -1429.360854 Eh
Sum of electronic and thermal Enthalpies -1429.359910 Eh
Sum of electronic and thermal Free Energies -1429.430775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6088 -1.7095 -3.5504 4.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2161 -118.8652 -149.9017 -2.1522 1.5525 6.2615

Report data Creative Commons License
This HTML file Creative Commons License