GENERAL INFO

Title: 000037020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1164.72010534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1879 0.7723 -0.5187 1.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9931 -101.0519 -96.6365 4.4760 -6.0214 9.9716

JOB |

Energies

Energy Value Units
SCF Done: -1164.72008176 Eh
Zero-point correction 0.191615 Eh
Thermal correction to Energy 0.205903 Eh
Thermal correction to Enthalpy 0.206847 Eh
Thermal correction to Gibbs Free Energy 0.148960 Eh
Sum of electronic and zero-point Energies -1164.528467 Eh
Sum of electronic and thermal Energies -1164.514179 Eh
Sum of electronic and thermal Enthalpies -1164.513235 Eh
Sum of electronic and thermal Free Energies -1164.571122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2318 0.8132 0.3135 1.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4029 -108.8080 -89.8550 -7.3380 -1.2968 -5.2844

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