GENERAL INFO

Title: 000190216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -1834.21251286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9495 6.1011 4.8614 8.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1823 -141.5833 -136.4469 13.7243 2.6349 5.7720

JOB |

Energies

Energy Value Units
SCF Done: -1834.21247353 Eh
Zero-point correction 0.279071 Eh
Thermal correction to Energy 0.301699 Eh
Thermal correction to Enthalpy 0.302643 Eh
Thermal correction to Gibbs Free Energy 0.222245 Eh
Sum of electronic and zero-point Energies -1833.933403 Eh
Sum of electronic and thermal Energies -1833.910775 Eh
Sum of electronic and thermal Enthalpies -1833.909831 Eh
Sum of electronic and thermal Free Energies -1833.990228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9202 7.8063 -0.1980 8.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8989 -133.3676 -143.1505 17.5242 -7.9172 4.2708

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