GENERAL INFO

Title: 000161034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -1223.04841091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9302 -2.3521 0.7384 3.8293

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4366 -114.4056 -115.9730 11.7951 0.7819 -3.6491

JOB |

Energies

Energy Value Units
SCF Done: -1223.04840168 Eh
Zero-point correction 0.244872 Eh
Thermal correction to Energy 0.260910 Eh
Thermal correction to Enthalpy 0.261854 Eh
Thermal correction to Gibbs Free Energy 0.200528 Eh
Sum of electronic and zero-point Energies -1222.803530 Eh
Sum of electronic and thermal Energies -1222.787492 Eh
Sum of electronic and thermal Enthalpies -1222.786548 Eh
Sum of electronic and thermal Free Energies -1222.847873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2974 1.9116 -0.3707 3.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8477 -109.7638 -116.7540 -10.0589 -2.5770 -3.8866

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