GENERAL INFO

Title: 000134587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 N 2 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: -1105.61883699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1516 -1.1098 2.3316 2.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3346 -96.3938 -91.6782 5.5618 -0.0348 -2.7798

JOB |

Energies

Energy Value Units
SCF Done: -1105.61881245 Eh
Zero-point correction 0.175550 Eh
Thermal correction to Energy 0.188852 Eh
Thermal correction to Enthalpy 0.189796 Eh
Thermal correction to Gibbs Free Energy 0.134608 Eh
Sum of electronic and zero-point Energies -1105.443262 Eh
Sum of electronic and thermal Energies -1105.429960 Eh
Sum of electronic and thermal Enthalpies -1105.429016 Eh
Sum of electronic and thermal Free Energies -1105.484204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1418 0.5908 2.5151 2.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5644 -98.1257 -90.2562 6.2911 1.7987 1.4876

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