GENERAL INFO

Title: 000173709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 2 N 1 O 4
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: -1815.76013626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2770 -3.7694 1.2148 3.9700

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7185 -145.3220 -126.3978 -18.1679 -11.3320 1.5761

JOB |

Energies

Energy Value Units
SCF Done: -1815.76010959 Eh
Zero-point correction 0.246724 Eh
Thermal correction to Energy 0.267270 Eh
Thermal correction to Enthalpy 0.268214 Eh
Thermal correction to Gibbs Free Energy 0.192942 Eh
Sum of electronic and zero-point Energies -1815.513385 Eh
Sum of electronic and thermal Energies -1815.492839 Eh
Sum of electronic and thermal Enthalpies -1815.491895 Eh
Sum of electronic and thermal Free Energies -1815.567168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1272 -3.6967 -1.4410 3.9697

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9595 -144.9740 -126.3533 20.0157 -8.6878 -4.2723

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