GENERAL INFO

Title: 000086793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 1 N 2 O 3
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: -1488.74997629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5222 1.7619 1.2980 3.3393

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1167 -120.1301 -156.9768 1.8314 -12.0354 6.3214

JOB |

Energies

Energy Value Units
SCF Done: -1488.74993573 Eh
Zero-point correction 0.290139 Eh
Thermal correction to Energy 0.311884 Eh
Thermal correction to Enthalpy 0.312828 Eh
Thermal correction to Gibbs Free Energy 0.237239 Eh
Sum of electronic and zero-point Energies -1488.459797 Eh
Sum of electronic and thermal Energies -1488.438052 Eh
Sum of electronic and thermal Enthalpies -1488.437108 Eh
Sum of electronic and thermal Free Energies -1488.512697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7398 -1.0072 -1.6220 3.3394

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8002 -121.6217 -153.4909 1.9915 14.4779 5.7750

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