GENERAL INFO

Title: 000101183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Cl 1 N 2 O 3
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: -1297.31995518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0941 1.9355 -2.9906 4.1322

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9367 -111.4927 -121.4474 2.8649 -3.3996 -8.5805

JOB |

Energies

Energy Value Units
SCF Done: -1297.31994953 Eh
Zero-point correction 0.242341 Eh
Thermal correction to Energy 0.259901 Eh
Thermal correction to Enthalpy 0.260845 Eh
Thermal correction to Gibbs Free Energy 0.194158 Eh
Sum of electronic and zero-point Energies -1297.077609 Eh
Sum of electronic and thermal Energies -1297.060049 Eh
Sum of electronic and thermal Enthalpies -1297.059105 Eh
Sum of electronic and thermal Free Energies -1297.125791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4611 1.7559 -3.4439 4.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9542 -113.1387 -119.1557 2.2792 -3.0417 -10.6769

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