GENERAL INFO

Title: 000053560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 1 N 2 O 3
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: -1373.39769365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3993 3.7896 -4.4865 6.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9564 -120.4042 -129.6057 -18.2183 5.8995 -6.3430

JOB |

Energies

Energy Value Units
SCF Done: -1373.39772567 Eh
Zero-point correction 0.251890 Eh
Thermal correction to Energy 0.271130 Eh
Thermal correction to Enthalpy 0.272074 Eh
Thermal correction to Gibbs Free Energy 0.198766 Eh
Sum of electronic and zero-point Energies -1373.145836 Eh
Sum of electronic and thermal Energies -1373.126596 Eh
Sum of electronic and thermal Enthalpies -1373.125652 Eh
Sum of electronic and thermal Free Energies -1373.198960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9031 4.1031 4.3345 6.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8923 -115.5471 -129.9138 17.3251 4.2057 7.1564

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