GENERAL INFO

Title: 000022610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 1 N 1 O 4
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: -1432.52598553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2317 4.4638 0.8857 6.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0369 -117.2836 -137.6381 -3.4520 -1.5867 4.6595

JOB |

Energies

Energy Value Units
SCF Done: -1432.52599637 Eh
Zero-point correction 0.267001 Eh
Thermal correction to Energy 0.287789 Eh
Thermal correction to Enthalpy 0.288733 Eh
Thermal correction to Gibbs Free Energy 0.213320 Eh
Sum of electronic and zero-point Energies -1432.258995 Eh
Sum of electronic and thermal Energies -1432.238208 Eh
Sum of electronic and thermal Enthalpies -1432.237264 Eh
Sum of electronic and thermal Free Energies -1432.312677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7673 4.8977 -0.6653 6.2147

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1330 -116.8278 -138.0390 3.4011 -1.0518 -3.7655

Report data Creative Commons License
This HTML file Creative Commons License