GENERAL INFO

Title: 000042461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1431.19110570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4466 -4.9080 0.6893 7.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4169 -149.4267 -129.5494 -5.1461 -5.4406 -3.0633

JOB |

Energies

Energy Value Units
SCF Done: -1431.19103106 Eh
Zero-point correction 0.244668 Eh
Thermal correction to Energy 0.263682 Eh
Thermal correction to Enthalpy 0.264626 Eh
Thermal correction to Gibbs Free Energy 0.194821 Eh
Sum of electronic and zero-point Energies -1430.946363 Eh
Sum of electronic and thermal Energies -1430.927349 Eh
Sum of electronic and thermal Enthalpies -1430.926405 Eh
Sum of electronic and thermal Free Energies -1430.996210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9679 -5.1865 1.6287 7.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1410 -149.7084 -128.9769 -9.0234 -3.7328 1.6656

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