GENERAL INFO

Title: 000289669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClN2O3
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: -1221.05918343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4061 4.9731 -3.0390 8.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6063 -116.3196 -109.1268 4.3412 3.1508 4.2818

JOB |

Energies

Energy Value Units
SCF Done: -1221.05912126 Eh
Zero-point correction 0.227023 Eh
Thermal correction to Energy 0.244189 Eh
Thermal correction to Enthalpy 0.245134 Eh
Thermal correction to Gibbs Free Energy 0.181792 Eh
Sum of electronic and zero-point Energies -1220.832098 Eh
Sum of electronic and thermal Energies -1220.814932 Eh
Sum of electronic and thermal Enthalpies -1220.813988 Eh
Sum of electronic and thermal Free Energies -1220.877330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9438 7.0811 0.6559 8.6610

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7928 -119.4095 -108.7676 2.5004 5.7009 -2.3310

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