GENERAL INFO

Title: 000165571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 Cl 2 N 1 O 2
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: -1163.47044833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7823 -0.0007 1.7090 2.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7445 -46.1527 -48.4330 -0.0032 0.9370 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1163.47044822 Eh
Zero-point correction 0.029096 Eh
Thermal correction to Energy 0.035374 Eh
Thermal correction to Enthalpy 0.036319 Eh
Thermal correction to Gibbs Free Energy -0.003500 Eh
Sum of electronic and zero-point Energies -1163.441352 Eh
Sum of electronic and thermal Energies -1163.435074 Eh
Sum of electronic and thermal Enthalpies -1163.434130 Eh
Sum of electronic and thermal Free Energies -1163.473949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7833 0.0003 -1.7079 2.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2504 -46.1527 -48.4492 -0.0011 -0.2094 0.0010

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