GENERAL INFO

Title: 000283485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN2O2
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: -1260.21021701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3818 -0.6816 0.0001 0.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0421 -115.0539 -118.1787 -9.6633 0.0031 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1260.21024708 Eh
Zero-point correction 0.243170 Eh
Thermal correction to Energy 0.260109 Eh
Thermal correction to Enthalpy 0.261053 Eh
Thermal correction to Gibbs Free Energy 0.196690 Eh
Sum of electronic and zero-point Energies -1259.967077 Eh
Sum of electronic and thermal Energies -1259.950138 Eh
Sum of electronic and thermal Enthalpies -1259.949194 Eh
Sum of electronic and thermal Free Energies -1260.013557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4007 0.6706 -0.0001 0.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3304 -115.5653 -118.1794 9.9375 -0.0031 0.0005

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