GENERAL INFO

Title: 000003756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 1 N 3 O 1
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: -1123.76236426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1544 -3.3780 0.0997 4.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4660 -103.4804 -101.1251 -2.9650 0.6242 0.2636

JOB |

Energies

Energy Value Units
SCF Done: -1123.76239858 Eh
Zero-point correction 0.194819 Eh
Thermal correction to Energy 0.208693 Eh
Thermal correction to Enthalpy 0.209638 Eh
Thermal correction to Gibbs Free Energy 0.154310 Eh
Sum of electronic and zero-point Energies -1123.567579 Eh
Sum of electronic and thermal Energies -1123.553705 Eh
Sum of electronic and thermal Enthalpies -1123.552761 Eh
Sum of electronic and thermal Free Energies -1123.608089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5971 -0.4913 -0.0102 4.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9500 -96.5551 -101.1395 10.8432 -0.1300 0.2664

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