GENERAL INFO

Title: 000112230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 2 N 1 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: -1739.43510422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8060 0.6013 -0.5977 1.1697

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6072 -127.7324 -132.4158 7.5792 0.6541 6.0051

JOB |

Energies

Energy Value Units
SCF Done: -1739.43505658 Eh
Zero-point correction 0.220328 Eh
Thermal correction to Energy 0.238723 Eh
Thermal correction to Enthalpy 0.239667 Eh
Thermal correction to Gibbs Free Energy 0.172122 Eh
Sum of electronic and zero-point Energies -1739.214728 Eh
Sum of electronic and thermal Energies -1739.196334 Eh
Sum of electronic and thermal Enthalpies -1739.195390 Eh
Sum of electronic and thermal Free Energies -1739.262934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7040 -0.7882 -0.5018 1.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5882 -128.3534 -129.9490 11.0987 0.2608 -6.0209

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