GENERAL INFO

Title: 000063380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43748
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: -1336.29874022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4477 3.5788 0.8067 3.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1994 -133.6351 -126.3665 15.4110 3.8945 1.1647

JOB |

Energies

Energy Value Units
SCF Done: -1336.29875139 Eh
Zero-point correction 0.252746 Eh
Thermal correction to Energy 0.271373 Eh
Thermal correction to Enthalpy 0.272317 Eh
Thermal correction to Gibbs Free Energy 0.203916 Eh
Sum of electronic and zero-point Energies -1336.046005 Eh
Sum of electronic and thermal Energies -1336.027378 Eh
Sum of electronic and thermal Enthalpies -1336.026434 Eh
Sum of electronic and thermal Free Energies -1336.094836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4286 3.5795 -0.8138 3.6958

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7396 -133.9244 -125.8618 -13.9440 4.4576 -2.1313

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