GENERAL INFO

Title: 000032780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 1 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: -1051.47491399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2609 0.5531 0.4527 2.3712

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3211 -89.4773 -87.0518 9.1115 4.7801 3.0816

JOB |

Energies

Energy Value Units
SCF Done: -1051.47491251 Eh
Zero-point correction 0.180009 Eh
Thermal correction to Energy 0.193596 Eh
Thermal correction to Enthalpy 0.194540 Eh
Thermal correction to Gibbs Free Energy 0.137402 Eh
Sum of electronic and zero-point Energies -1051.294903 Eh
Sum of electronic and thermal Energies -1051.281317 Eh
Sum of electronic and thermal Enthalpies -1051.280372 Eh
Sum of electronic and thermal Free Energies -1051.337511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2068 -0.8556 -0.1350 2.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6776 -85.6862 -89.5992 -10.3583 -0.4923 2.6739

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