GENERAL INFO

Title: 000002724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1202.97471730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6263 -0.1863 2.3125 4.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3511 -99.5332 -101.4776 -11.5157 -14.7487 1.5927

JOB |

Energies

Energy Value Units
SCF Done: -1202.97472601 Eh
Zero-point correction 0.211638 Eh
Thermal correction to Energy 0.227781 Eh
Thermal correction to Enthalpy 0.228726 Eh
Thermal correction to Gibbs Free Energy 0.165278 Eh
Sum of electronic and zero-point Energies -1202.763088 Eh
Sum of electronic and thermal Energies -1202.746945 Eh
Sum of electronic and thermal Enthalpies -1202.746000 Eh
Sum of electronic and thermal Free Energies -1202.809448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3642 -1.3856 2.3008 4.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6108 -94.3116 -101.6242 -16.7659 8.5298 -1.7058

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