GENERAL INFO

Title: 000085624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 1 N 1 O 2
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: -1088.30554199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0470 0.7558 -0.0750 0.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4819 -108.9846 -90.4363 4.2414 1.7207 -3.0314

JOB |

Energies

Energy Value Units
SCF Done: -1088.30553444 Eh
Zero-point correction 0.162341 Eh
Thermal correction to Energy 0.175772 Eh
Thermal correction to Enthalpy 0.176716 Eh
Thermal correction to Gibbs Free Energy 0.120041 Eh
Sum of electronic and zero-point Energies -1088.143193 Eh
Sum of electronic and thermal Energies -1088.129763 Eh
Sum of electronic and thermal Enthalpies -1088.128819 Eh
Sum of electronic and thermal Free Energies -1088.185494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0754 -0.6655 0.3610 0.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0520 -107.4773 -90.9649 -6.2846 -0.1214 4.4187

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