GENERAL INFO

Title: 000298085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11ClN2O2
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: -992.653328608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1215 0.3776 -1.0085 5.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6391 -92.9875 -74.7826 3.6942 -1.2742 0.1519

JOB |

Energies

Energy Value Units
SCF Done: -992.653330353 Eh
Zero-point correction 0.180023 Eh
Thermal correction to Energy 0.192970 Eh
Thermal correction to Enthalpy 0.193914 Eh
Thermal correction to Gibbs Free Energy 0.139475 Eh
Sum of electronic and zero-point Energies -992.473308 Eh
Sum of electronic and thermal Energies -992.460360 Eh
Sum of electronic and thermal Enthalpies -992.459416 Eh
Sum of electronic and thermal Free Energies -992.513856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1317 0.0115 1.0286 5.2338

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2955 -93.3229 -74.8803 -2.9664 -1.6719 -1.0623

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