GENERAL INFO

Title: 000008602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8589
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: -1051.50325235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0248 -2.1074 1.7808 2.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2293 -95.3039 -88.6767 -10.8721 -4.6702 1.9320

JOB |

Energies

Energy Value Units
SCF Done: -1051.50329132 Eh
Zero-point correction 0.183202 Eh
Thermal correction to Energy 0.195447 Eh
Thermal correction to Enthalpy 0.196391 Eh
Thermal correction to Gibbs Free Energy 0.143433 Eh
Sum of electronic and zero-point Energies -1051.320089 Eh
Sum of electronic and thermal Energies -1051.307844 Eh
Sum of electronic and thermal Enthalpies -1051.306900 Eh
Sum of electronic and thermal Free Energies -1051.359859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9467 -2.0905 1.8429 2.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7782 -93.8687 -88.5528 -12.2551 -2.9473 2.7432

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