GENERAL INFO

Title: 000236989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClN2O2
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: -1107.97572591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1212 -5.1862 -0.3487 6.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2697 -95.6035 -96.8813 2.8952 0.4827 0.0364

JOB |

Energies

Energy Value Units
SCF Done: -1107.97573527 Eh
Zero-point correction 0.218162 Eh
Thermal correction to Energy 0.233828 Eh
Thermal correction to Enthalpy 0.234772 Eh
Thermal correction to Gibbs Free Energy 0.173983 Eh
Sum of electronic and zero-point Energies -1107.757573 Eh
Sum of electronic and thermal Energies -1107.741908 Eh
Sum of electronic and thermal Enthalpies -1107.740963 Eh
Sum of electronic and thermal Free Energies -1107.801753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7913 -4.7202 0.3222 6.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0089 -92.7577 -96.8717 -2.3684 0.4274 -0.2302

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