GENERAL INFO

Title: 000064887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -1168.01732604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8354 5.3416 -0.6704 6.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6157 -115.7534 -106.2800 15.6456 4.8175 2.5441

JOB |

Energies

Energy Value Units
SCF Done: -1168.01727967 Eh
Zero-point correction 0.239269 Eh
Thermal correction to Energy 0.257185 Eh
Thermal correction to Enthalpy 0.258129 Eh
Thermal correction to Gibbs Free Energy 0.188928 Eh
Sum of electronic and zero-point Energies -1167.778010 Eh
Sum of electronic and thermal Energies -1167.760095 Eh
Sum of electronic and thermal Enthalpies -1167.759150 Eh
Sum of electronic and thermal Free Energies -1167.828351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8089 -5.0834 1.8156 6.0849

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1938 -114.5460 -108.1365 -17.0156 -0.4829 5.7506

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