GENERAL INFO

Title: 000155450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Cl 2 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: -1795.95151128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8541 -0.7281 -0.2227 2.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8440 -148.1726 -135.6348 -1.7013 0.2046 -2.1516

JOB |

Energies

Energy Value Units
SCF Done: -1795.95147946 Eh
Zero-point correction 0.257532 Eh
Thermal correction to Energy 0.278257 Eh
Thermal correction to Enthalpy 0.279202 Eh
Thermal correction to Gibbs Free Energy 0.205466 Eh
Sum of electronic and zero-point Energies -1795.693948 Eh
Sum of electronic and thermal Energies -1795.673222 Eh
Sum of electronic and thermal Enthalpies -1795.672278 Eh
Sum of electronic and thermal Free Energies -1795.746013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8487 0.7006 0.3292 2.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6135 -147.5719 -136.4142 1.7472 0.0677 -3.7424

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