GENERAL INFO

Title: 000034396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 11 Cl 1 N 2 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: -1561.40601447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0779 5.2412 0.6551 6.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2593 -157.3435 -148.2299 13.8482 2.3653 -2.1588

JOB |

Energies

Energy Value Units
SCF Done: -1561.40598636 Eh
Zero-point correction 0.249300 Eh
Thermal correction to Energy 0.270326 Eh
Thermal correction to Enthalpy 0.271270 Eh
Thermal correction to Gibbs Free Energy 0.195678 Eh
Sum of electronic and zero-point Energies -1561.156686 Eh
Sum of electronic and thermal Energies -1561.135660 Eh
Sum of electronic and thermal Enthalpies -1561.134716 Eh
Sum of electronic and thermal Free Energies -1561.210309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7200 -5.4211 -0.7678 6.1136

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1589 -154.7335 -148.0784 -18.5158 -3.6838 -1.5068

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