GENERAL INFO

Title: 000282927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H9ClN2O4
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: -1484.10619463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1679 -4.0932 -2.6454 6.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9526 -144.1088 -142.7221 -20.8997 -11.1260 -3.5168

JOB |

Energies

Energy Value Units
SCF Done: -1484.10623957 Eh
Zero-point correction 0.216299 Eh
Thermal correction to Energy 0.235080 Eh
Thermal correction to Enthalpy 0.236024 Eh
Thermal correction to Gibbs Free Energy 0.166509 Eh
Sum of electronic and zero-point Energies -1483.889940 Eh
Sum of electronic and thermal Energies -1483.871160 Eh
Sum of electronic and thermal Enthalpies -1483.870215 Eh
Sum of electronic and thermal Free Energies -1483.939731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8787 5.1074 -0.0064 6.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7595 -150.3743 -140.0452 -20.9966 0.0389 0.0643

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