GENERAL INFO

Title: 000071743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 2 N 1 O 4
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: -1891.85664819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6221 -2.2691 -2.3190 4.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2481 -147.0047 -146.7575 -34.4163 -3.2485 -2.8242

JOB |

Energies

Energy Value Units
SCF Done: -1891.85666826 Eh
Zero-point correction 0.259552 Eh
Thermal correction to Energy 0.280215 Eh
Thermal correction to Enthalpy 0.281159 Eh
Thermal correction to Gibbs Free Energy 0.206077 Eh
Sum of electronic and zero-point Energies -1891.597117 Eh
Sum of electronic and thermal Energies -1891.576453 Eh
Sum of electronic and thermal Enthalpies -1891.575509 Eh
Sum of electronic and thermal Free Energies -1891.650591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7662 1.3082 -2.8346 4.1711

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7445 -141.9272 -148.2845 -31.8388 12.4208 1.1159

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