GENERAL INFO

Title: 000232102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15ClN2O4
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: -1335.60702618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4256 -0.2165 -0.1182 1.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9226 -129.2274 -109.1814 -12.5384 -23.5674 0.9470

JOB |

Energies

Energy Value Units
SCF Done: -1335.60702857 Eh
Zero-point correction 0.261885 Eh
Thermal correction to Energy 0.281687 Eh
Thermal correction to Enthalpy 0.282631 Eh
Thermal correction to Gibbs Free Energy 0.207870 Eh
Sum of electronic and zero-point Energies -1335.345144 Eh
Sum of electronic and thermal Energies -1335.325342 Eh
Sum of electronic and thermal Enthalpies -1335.324397 Eh
Sum of electronic and thermal Free Energies -1335.399158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4114 -0.1374 0.2870 1.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0665 -108.4631 -126.9890 -20.3743 17.0042 -5.8345

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