GENERAL INFO

Title: 000007448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -1083.94517074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8655 -2.5519 0.2040 3.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8994 -78.4549 -79.8386 9.5255 -0.0303 -0.3371

JOB |

Energies

Energy Value Units
SCF Done: -1083.94518392 Eh
Zero-point correction 0.103667 Eh
Thermal correction to Energy 0.114963 Eh
Thermal correction to Enthalpy 0.115907 Eh
Thermal correction to Gibbs Free Energy 0.063792 Eh
Sum of electronic and zero-point Energies -1083.841517 Eh
Sum of electronic and thermal Energies -1083.830221 Eh
Sum of electronic and thermal Enthalpies -1083.829277 Eh
Sum of electronic and thermal Free Energies -1083.881392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6719 -2.7611 -0.0218 3.8423

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0683 -75.8309 -79.8578 -8.3972 -0.1321 -0.0810

Report data Creative Commons License
This HTML file Creative Commons License