GENERAL INFO

Title: 000127323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 1 N 2 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: -1370.07339727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1299 1.8517 -1.4187 3.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1704 -123.3672 -126.2691 14.5274 -9.4726 -3.2224

JOB |

Energies

Energy Value Units
SCF Done: -1370.07342841 Eh
Zero-point correction 0.203090 Eh
Thermal correction to Energy 0.219209 Eh
Thermal correction to Enthalpy 0.220153 Eh
Thermal correction to Gibbs Free Energy 0.158460 Eh
Sum of electronic and zero-point Energies -1369.870339 Eh
Sum of electronic and thermal Energies -1369.854220 Eh
Sum of electronic and thermal Enthalpies -1369.853275 Eh
Sum of electronic and thermal Free Energies -1369.914968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6244 2.4912 -1.4641 3.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3210 -116.4378 -126.0994 11.9412 -8.2600 -5.6625

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