GENERAL INFO

Title: 000033550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -1169.23871011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4287 1.9477 0.7276 2.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6776 -105.4362 -111.6227 3.0800 -3.1601 2.6700

JOB |

Energies

Energy Value Units
SCF Done: -1169.23876045 Eh
Zero-point correction 0.266182 Eh
Thermal correction to Energy 0.281493 Eh
Thermal correction to Enthalpy 0.282437 Eh
Thermal correction to Gibbs Free Energy 0.221827 Eh
Sum of electronic and zero-point Energies -1168.972579 Eh
Sum of electronic and thermal Energies -1168.957267 Eh
Sum of electronic and thermal Enthalpies -1168.956323 Eh
Sum of electronic and thermal Free Energies -1169.016933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3578 -2.0273 -0.5187 2.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9264 -104.0735 -112.1106 -3.1499 3.4989 1.9858

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