GENERAL INFO

Title: 000019448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15540
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: -1336.22671183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6848 -4.1832 -2.0293 5.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8003 -129.0316 -124.7519 -2.5150 -1.9137 2.9017

JOB |

Energies

Energy Value Units
SCF Done: -1336.22671940 Eh
Zero-point correction 0.249773 Eh
Thermal correction to Energy 0.269141 Eh
Thermal correction to Enthalpy 0.270085 Eh
Thermal correction to Gibbs Free Energy 0.198187 Eh
Sum of electronic and zero-point Energies -1335.976947 Eh
Sum of electronic and thermal Energies -1335.957579 Eh
Sum of electronic and thermal Enthalpies -1335.956635 Eh
Sum of electronic and thermal Free Energies -1336.028532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3530 -4.2687 -2.2508 5.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9874 -128.3448 -124.6297 -5.0101 -2.7998 2.7736

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