GENERAL INFO

Title: 000033862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 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: -1543.34942423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7047 -4.3151 0.0008 4.3723

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0135 -150.9132 -146.8056 -24.6658 -0.0011 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1543.34939012 Eh
Zero-point correction 0.234182 Eh
Thermal correction to Energy 0.254128 Eh
Thermal correction to Enthalpy 0.255072 Eh
Thermal correction to Gibbs Free Energy 0.183292 Eh
Sum of electronic and zero-point Energies -1543.115208 Eh
Sum of electronic and thermal Energies -1543.095262 Eh
Sum of electronic and thermal Enthalpies -1543.094318 Eh
Sum of electronic and thermal Free Energies -1543.166098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5547 -4.3370 0.0016 4.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9474 -153.3817 -146.8054 -23.7165 0.0023 -0.0002

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