GENERAL INFO

Title: 000012917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 N 2 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: -1336.18440328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7583 6.4031 -2.9007 7.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7332 -136.3519 -127.6385 -1.6230 5.9726 0.4354

JOB |

Energies

Energy Value Units
SCF Done: -1336.18442055 Eh
Zero-point correction 0.249580 Eh
Thermal correction to Energy 0.269572 Eh
Thermal correction to Enthalpy 0.270516 Eh
Thermal correction to Gibbs Free Energy 0.199835 Eh
Sum of electronic and zero-point Energies -1335.934841 Eh
Sum of electronic and thermal Energies -1335.914849 Eh
Sum of electronic and thermal Enthalpies -1335.913905 Eh
Sum of electronic and thermal Free Energies -1335.984586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6756 -6.9145 1.3764 7.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5027 -134.8756 -127.7173 4.3040 -5.9904 -1.8410

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