GENERAL INFO

Title: 000142254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 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: -1144.84997646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2095 -0.1041 -1.2483 6.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9922 -120.6181 -88.0949 -0.1024 2.3530 1.7068

JOB |

Energies

Energy Value Units
SCF Done: -1144.84998859 Eh
Zero-point correction 0.203171 Eh
Thermal correction to Energy 0.217364 Eh
Thermal correction to Enthalpy 0.218308 Eh
Thermal correction to Gibbs Free Energy 0.159856 Eh
Sum of electronic and zero-point Energies -1144.646817 Eh
Sum of electronic and thermal Energies -1144.632625 Eh
Sum of electronic and thermal Enthalpies -1144.631681 Eh
Sum of electronic and thermal Free Energies -1144.690133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2251 -0.0951 1.1686 6.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3422 -120.6136 -88.1345 0.0716 2.9817 -1.7421

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