GENERAL INFO

Title: 000110992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 1 O 3
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: -1088.57075212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1754 4.4185 -1.1313 4.5644

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4923 -82.7185 -87.4117 4.0660 -10.2930 2.8586

JOB |

Energies

Energy Value Units
SCF Done: -1088.57073070 Eh
Zero-point correction 0.177990 Eh
Thermal correction to Energy 0.192275 Eh
Thermal correction to Enthalpy 0.193220 Eh
Thermal correction to Gibbs Free Energy 0.134686 Eh
Sum of electronic and zero-point Energies -1088.392741 Eh
Sum of electronic and thermal Energies -1088.378455 Eh
Sum of electronic and thermal Enthalpies -1088.377511 Eh
Sum of electronic and thermal Free Energies -1088.436045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6428 4.5013 0.4005 4.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0525 -80.4907 -86.2848 -3.0346 -9.8323 -1.4227

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