GENERAL INFO

Title: 000034417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 9 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: -1484.11472740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8326 4.7307 0.0797 6.7631

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2829 -144.0443 -137.9758 7.0818 0.1711 0.2073

JOB |

Energies

Energy Value Units
SCF Done: -1484.11470644 Eh
Zero-point correction 0.216432 Eh
Thermal correction to Energy 0.235187 Eh
Thermal correction to Enthalpy 0.236131 Eh
Thermal correction to Gibbs Free Energy 0.166299 Eh
Sum of electronic and zero-point Energies -1483.898274 Eh
Sum of electronic and thermal Energies -1483.879519 Eh
Sum of electronic and thermal Enthalpies -1483.878575 Eh
Sum of electronic and thermal Free Energies -1483.948407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3099 -5.0415 -1.3207 6.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9981 -141.7502 -138.0499 -11.8355 -3.2622 -0.6030

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