GENERAL INFO

Title: 000054226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 1 N 1 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: -1469.36356213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5728 2.7680 -1.3045 5.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4456 -139.8361 -137.7811 10.9486 -0.4815 3.7321

JOB |

Energies

Energy Value Units
SCF Done: -1469.36355830 Eh
Zero-point correction 0.250172 Eh
Thermal correction to Energy 0.270391 Eh
Thermal correction to Enthalpy 0.271335 Eh
Thermal correction to Gibbs Free Energy 0.197410 Eh
Sum of electronic and zero-point Energies -1469.113386 Eh
Sum of electronic and thermal Energies -1469.093168 Eh
Sum of electronic and thermal Enthalpies -1469.092224 Eh
Sum of electronic and thermal Free Energies -1469.166148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3939 -3.2225 -0.7607 5.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9584 -140.7012 -136.4540 11.0821 -0.9901 -3.2536

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