GENERAL INFO

Title: 000190675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1450.70303761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5489 -2.4845 0.1540 2.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0802 -127.0560 -137.2808 -4.3372 -10.9902 -7.9747

JOB |

Energies

Energy Value Units
SCF Done: -1450.70303695 Eh
Zero-point correction 0.285588 Eh
Thermal correction to Energy 0.306728 Eh
Thermal correction to Enthalpy 0.307672 Eh
Thermal correction to Gibbs Free Energy 0.232074 Eh
Sum of electronic and zero-point Energies -1450.417449 Eh
Sum of electronic and thermal Energies -1450.396309 Eh
Sum of electronic and thermal Enthalpies -1450.395365 Eh
Sum of electronic and thermal Free Energies -1450.470963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3192 2.0319 -0.7939 2.5494

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7263 -127.0839 -131.5842 2.7186 12.1289 -4.8753

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