GENERAL INFO

Title: 000184262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Cl 2 N 3 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: -1811.90265007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2637 3.8723 1.7801 5.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2636 -127.8659 -138.1628 -7.5344 -4.2027 -1.6295

JOB |

Energies

Energy Value Units
SCF Done: -1811.90267274 Eh
Zero-point correction 0.245443 Eh
Thermal correction to Energy 0.266231 Eh
Thermal correction to Enthalpy 0.267175 Eh
Thermal correction to Gibbs Free Energy 0.191127 Eh
Sum of electronic and zero-point Energies -1811.657230 Eh
Sum of electronic and thermal Energies -1811.636442 Eh
Sum of electronic and thermal Enthalpies -1811.635497 Eh
Sum of electronic and thermal Free Energies -1811.711546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5537 -3.6304 -1.7330 5.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6915 -126.5305 -137.4053 5.7781 4.7944 -0.0396

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