GENERAL INFO

Title: 000143075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 N 2 O 1
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: -993.566635371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3978 1.1823 0.1671 2.6786

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7743 -91.3106 -87.7685 -0.9693 -0.4454 -0.3512

JOB |

Energies

Energy Value Units
SCF Done: -993.566633538 Eh
Zero-point correction 0.187019 Eh
Thermal correction to Energy 0.200227 Eh
Thermal correction to Enthalpy 0.201171 Eh
Thermal correction to Gibbs Free Energy 0.146745 Eh
Sum of electronic and zero-point Energies -993.379614 Eh
Sum of electronic and thermal Energies -993.366406 Eh
Sum of electronic and thermal Enthalpies -993.365462 Eh
Sum of electronic and thermal Free Energies -993.419889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1020 -1.6599 0.0295 2.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4932 -90.0396 -87.7399 -6.8223 0.0084 0.0617

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