GENERAL INFO

Title: 000031659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1167.02420586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9818 0.1035 0.5675 1.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2467 -102.0469 -103.8960 -21.8716 2.7704 -1.7072

JOB |

Energies

Energy Value Units
SCF Done: -1167.02422137 Eh
Zero-point correction 0.233205 Eh
Thermal correction to Energy 0.250305 Eh
Thermal correction to Enthalpy 0.251250 Eh
Thermal correction to Gibbs Free Energy 0.185831 Eh
Sum of electronic and zero-point Energies -1166.791017 Eh
Sum of electronic and thermal Energies -1166.773916 Eh
Sum of electronic and thermal Enthalpies -1166.772972 Eh
Sum of electronic and thermal Free Energies -1166.838390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9601 -0.1107 -0.6024 1.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0418 -101.2101 -103.9745 22.2565 -2.1099 -0.8040

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