GENERAL INFO

Title: 000232341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11ClN2O2
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: -1220.94546066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5029 1.7025 -1.2035 2.5701

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1031 -112.8192 -110.0710 12.6600 -6.2526 1.2429

JOB |

Energies

Energy Value Units
SCF Done: -1220.94548101 Eh
Zero-point correction 0.215283 Eh
Thermal correction to Energy 0.231045 Eh
Thermal correction to Enthalpy 0.231990 Eh
Thermal correction to Gibbs Free Energy 0.168063 Eh
Sum of electronic and zero-point Energies -1220.730198 Eh
Sum of electronic and thermal Energies -1220.714436 Eh
Sum of electronic and thermal Enthalpies -1220.713491 Eh
Sum of electronic and thermal Free Energies -1220.777418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2841 2.1063 0.7213 2.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0915 -110.9157 -109.4263 -14.8494 -2.7846 0.3491

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