GENERAL INFO

Title: 000207136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 1 N 1 O 3
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: -1126.63198786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2613 -4.1867 -0.9322 4.2972

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3458 -93.2539 -94.4949 4.5323 2.4475 3.8978

JOB |

Energies

Energy Value Units
SCF Done: -1126.63197384 Eh
Zero-point correction 0.186240 Eh
Thermal correction to Energy 0.199777 Eh
Thermal correction to Enthalpy 0.200721 Eh
Thermal correction to Gibbs Free Energy 0.143806 Eh
Sum of electronic and zero-point Energies -1126.445734 Eh
Sum of electronic and thermal Energies -1126.432197 Eh
Sum of electronic and thermal Enthalpies -1126.431253 Eh
Sum of electronic and thermal Free Energies -1126.488167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2586 -4.2297 -0.7129 4.2972

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2171 -93.1035 -94.8248 5.9023 2.2557 3.9520

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