GENERAL INFO

Title: 000030961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1127.81732635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1031 -3.9241 -0.1810 5.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4642 -89.7522 -97.1376 2.1325 0.0908 -0.4595

JOB |

Energies

Energy Value Units
SCF Done: -1127.81734036 Eh
Zero-point correction 0.206700 Eh
Thermal correction to Energy 0.222141 Eh
Thermal correction to Enthalpy 0.223085 Eh
Thermal correction to Gibbs Free Energy 0.162674 Eh
Sum of electronic and zero-point Energies -1127.610640 Eh
Sum of electronic and thermal Energies -1127.595200 Eh
Sum of electronic and thermal Enthalpies -1127.594255 Eh
Sum of electronic and thermal Free Energies -1127.654666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2207 4.4868 0.0159 5.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9555 -89.2399 -97.1008 -5.6811 0.0437 0.0132

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