GENERAL INFO

Title: 000253960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8ClNO3
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: -1277.62991546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7888 -2.8744 0.3544 4.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5819 -126.6741 -116.5486 16.6595 11.0952 -2.6328

JOB |

Energies

Energy Value Units
SCF Done: -1277.62991672 Eh
Zero-point correction 0.185449 Eh
Thermal correction to Energy 0.200679 Eh
Thermal correction to Enthalpy 0.201624 Eh
Thermal correction to Gibbs Free Energy 0.141955 Eh
Sum of electronic and zero-point Energies -1277.444467 Eh
Sum of electronic and thermal Energies -1277.429237 Eh
Sum of electronic and thermal Enthalpies -1277.428293 Eh
Sum of electronic and thermal Free Energies -1277.487962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7820 -2.6995 1.0745 4.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7791 -127.9368 -116.4016 17.9353 5.6851 0.2477

Report data Creative Commons License
This HTML file Creative Commons License