GENERAL INFO

Title: 000148183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 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: -1524.62829260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0956 -1.8043 -0.6935 2.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6929 -141.6703 -146.1574 -13.4958 -6.2192 -5.5229

JOB |

Energies

Energy Value Units
SCF Done: -1524.62829285 Eh
Zero-point correction 0.266023 Eh
Thermal correction to Energy 0.287078 Eh
Thermal correction to Enthalpy 0.288022 Eh
Thermal correction to Gibbs Free Energy 0.212459 Eh
Sum of electronic and zero-point Energies -1524.362270 Eh
Sum of electronic and thermal Energies -1524.341215 Eh
Sum of electronic and thermal Enthalpies -1524.340271 Eh
Sum of electronic and thermal Free Energies -1524.415834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0200 1.4883 -1.2971 2.2221

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9462 -136.8892 -151.1638 -9.9895 10.6544 1.8813

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