GENERAL INFO

Title: 000187836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -954.258466691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3250 0.5245 3.6522 4.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8593 -74.0183 -73.0786 1.8786 11.6958 5.0089

JOB |

Energies

Energy Value Units
SCF Done: -954.258470646 Eh
Zero-point correction 0.156747 Eh
Thermal correction to Energy 0.168451 Eh
Thermal correction to Enthalpy 0.169396 Eh
Thermal correction to Gibbs Free Energy 0.118177 Eh
Sum of electronic and zero-point Energies -954.101723 Eh
Sum of electronic and thermal Energies -954.090019 Eh
Sum of electronic and thermal Enthalpies -954.089075 Eh
Sum of electronic and thermal Free Energies -954.140294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7692 2.9797 1.5716 4.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9222 -70.4646 -79.8428 12.5376 6.6732 -2.4786

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