GENERAL INFO

Title: 000101453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1681.73368394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1573 5.5827 -1.5126 7.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5470 -127.7423 -121.4330 -22.8523 4.8364 -5.1421

JOB |

Energies

Energy Value Units
SCF Done: -1681.73368236 Eh
Zero-point correction 0.242585 Eh
Thermal correction to Energy 0.261528 Eh
Thermal correction to Enthalpy 0.262472 Eh
Thermal correction to Gibbs Free Energy 0.191867 Eh
Sum of electronic and zero-point Energies -1681.491097 Eh
Sum of electronic and thermal Energies -1681.472155 Eh
Sum of electronic and thermal Enthalpies -1681.471210 Eh
Sum of electronic and thermal Free Energies -1681.541815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8506 5.7613 -1.6487 7.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7391 -126.2364 -121.0460 -24.8229 5.8236 -5.5259

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