GENERAL INFO

Title: 000085565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -1280.26204397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8053 4.4013 -0.8666 5.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1983 -114.3959 -113.2750 -9.4181 3.0235 -0.2918

JOB |

Energies

Energy Value Units
SCF Done: -1280.26206254 Eh
Zero-point correction 0.241793 Eh
Thermal correction to Energy 0.261119 Eh
Thermal correction to Enthalpy 0.262063 Eh
Thermal correction to Gibbs Free Energy 0.192313 Eh
Sum of electronic and zero-point Energies -1280.020269 Eh
Sum of electronic and thermal Energies -1280.000944 Eh
Sum of electronic and thermal Enthalpies -1280.000000 Eh
Sum of electronic and thermal Free Energies -1280.069749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3704 3.6881 1.7392 5.2902

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4999 -111.4960 -112.5908 10.6406 7.4515 1.2472

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