GENERAL INFO

Title: 000119359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 2 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: -1738.45907921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8732 -0.7931 0.2900 3.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9714 -127.9257 -123.3408 -2.5224 -1.7751 -3.8689

JOB |

Energies

Energy Value Units
SCF Done: -1738.45913142 Eh
Zero-point correction 0.210209 Eh
Thermal correction to Energy 0.229513 Eh
Thermal correction to Enthalpy 0.230457 Eh
Thermal correction to Gibbs Free Energy 0.160120 Eh
Sum of electronic and zero-point Energies -1738.248923 Eh
Sum of electronic and thermal Energies -1738.229618 Eh
Sum of electronic and thermal Enthalpies -1738.228674 Eh
Sum of electronic and thermal Free Energies -1738.299011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8443 -0.9194 -0.3079 3.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1254 -129.3852 -122.0992 1.3735 -0.9935 2.8283

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