GENERAL INFO

Title: 000054550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1279.04348487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3229 -0.7200 1.2652 1.9670

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3459 -115.2553 -111.1819 9.8609 -12.9628 3.0159

JOB |

Energies

Energy Value Units
SCF Done: -1279.04348101 Eh
Zero-point correction 0.220742 Eh
Thermal correction to Energy 0.238228 Eh
Thermal correction to Enthalpy 0.239173 Eh
Thermal correction to Gibbs Free Energy 0.170710 Eh
Sum of electronic and zero-point Energies -1278.822739 Eh
Sum of electronic and thermal Energies -1278.805253 Eh
Sum of electronic and thermal Enthalpies -1278.804308 Eh
Sum of electronic and thermal Free Energies -1278.872771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2341 0.9260 -1.2198 1.9668

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0383 -115.0547 -109.7648 -12.6293 12.7654 1.6968

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