GENERAL INFO

Title: 000040776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -1201.66172474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4216 -5.9798 -0.3710 6.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1283 -108.4564 -101.6137 -5.9235 7.6963 3.3479

JOB |

Energies

Energy Value Units
SCF Done: -1201.66172796 Eh
Zero-point correction 0.189333 Eh
Thermal correction to Energy 0.203768 Eh
Thermal correction to Enthalpy 0.204712 Eh
Thermal correction to Gibbs Free Energy 0.144753 Eh
Sum of electronic and zero-point Energies -1201.472395 Eh
Sum of electronic and thermal Energies -1201.457960 Eh
Sum of electronic and thermal Enthalpies -1201.457016 Eh
Sum of electronic and thermal Free Energies -1201.516975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6128 -5.9530 -0.5111 6.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1795 -107.0625 -99.6894 -5.2231 9.9764 1.5446

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