GENERAL INFO

Title: 000053872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 1 N 2 O 1
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: -1110.09730259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3993 -0.8270 2.6719 3.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3938 -100.8428 -103.2307 1.4493 5.5366 -0.6306

JOB |

Energies

Energy Value Units
SCF Done: -1110.09732912 Eh
Zero-point correction 0.246773 Eh
Thermal correction to Energy 0.263561 Eh
Thermal correction to Enthalpy 0.264506 Eh
Thermal correction to Gibbs Free Energy 0.200208 Eh
Sum of electronic and zero-point Energies -1109.850556 Eh
Sum of electronic and thermal Energies -1109.833768 Eh
Sum of electronic and thermal Enthalpies -1109.832824 Eh
Sum of electronic and thermal Free Energies -1109.897121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3324 -0.5192 2.7812 3.1273

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7300 -100.5743 -103.6116 3.1257 5.3854 -0.9530

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