GENERAL INFO

Title: 000146765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78447
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: -1739.43300183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6940 2.4312 -3.8239 4.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5684 -120.7657 -123.1734 2.3224 -0.5346 -0.8689

JOB |

Energies

Energy Value Units
SCF Done: -1739.43302397 Eh
Zero-point correction 0.219810 Eh
Thermal correction to Energy 0.238703 Eh
Thermal correction to Enthalpy 0.239647 Eh
Thermal correction to Gibbs Free Energy 0.169204 Eh
Sum of electronic and zero-point Energies -1739.213214 Eh
Sum of electronic and thermal Energies -1739.194321 Eh
Sum of electronic and thermal Enthalpies -1739.193377 Eh
Sum of electronic and thermal Free Energies -1739.263820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9183 2.7038 3.5862 4.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3485 -119.4734 -122.6485 -0.4545 0.9050 1.4026

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