GENERAL INFO

Title: 000053532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 1 N 1 O 5
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: -1544.54284665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0857 -1.9773 0.2274 2.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9606 -165.1195 -144.7798 -14.2355 6.9660 -0.3862

JOB |

Energies

Energy Value Units
SCF Done: -1544.54279884 Eh
Zero-point correction 0.255740 Eh
Thermal correction to Energy 0.276730 Eh
Thermal correction to Enthalpy 0.277675 Eh
Thermal correction to Gibbs Free Energy 0.200910 Eh
Sum of electronic and zero-point Energies -1544.287059 Eh
Sum of electronic and thermal Energies -1544.266068 Eh
Sum of electronic and thermal Enthalpies -1544.265124 Eh
Sum of electronic and thermal Free Energies -1544.341888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1389 -1.9097 0.3055 2.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2681 -163.8695 -146.4758 15.4123 2.8862 5.8228

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