GENERAL INFO

Title: 000155440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Cl 2 N 2 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: -1871.07273767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2255 -1.9962 -0.0536 2.3430

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2452 -150.0153 -140.3810 -9.8819 0.6480 -1.9550

JOB |

Energies

Energy Value Units
SCF Done: -1871.07273947 Eh
Zero-point correction 0.260844 Eh
Thermal correction to Energy 0.282849 Eh
Thermal correction to Enthalpy 0.283793 Eh
Thermal correction to Gibbs Free Energy 0.206307 Eh
Sum of electronic and zero-point Energies -1870.811895 Eh
Sum of electronic and thermal Energies -1870.789891 Eh
Sum of electronic and thermal Enthalpies -1870.788947 Eh
Sum of electronic and thermal Free Energies -1870.866433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2225 1.9929 0.1484 2.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4574 -150.4386 -140.5954 10.3653 -0.2056 -2.4796

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