GENERAL INFO

Title: 000246006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9ClN2O2
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: -991.448253280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4924 -1.2959 -0.7428 5.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2498 -93.3417 -77.5410 -1.2445 0.1169 -3.6664

JOB |

Energies

Energy Value Units
SCF Done: -991.448269661 Eh
Zero-point correction 0.158372 Eh
Thermal correction to Energy 0.170291 Eh
Thermal correction to Enthalpy 0.171236 Eh
Thermal correction to Gibbs Free Energy 0.119949 Eh
Sum of electronic and zero-point Energies -991.289897 Eh
Sum of electronic and thermal Energies -991.277978 Eh
Sum of electronic and thermal Enthalpies -991.277034 Eh
Sum of electronic and thermal Free Energies -991.328321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2071 -2.2924 -0.1712 5.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7970 -93.0413 -76.7990 2.7359 0.3274 1.1092

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