GENERAL INFO

Title: 000295158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9ClN2O5
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: -1483.18993303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7202 -0.0983 1.5892 9.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1600 -125.2554 -132.4816 -1.3742 -2.8842 -6.9581

JOB |

Energies

Energy Value Units
SCF Done: -1483.18997652 Eh
Zero-point correction 0.209950 Eh
Thermal correction to Energy 0.228660 Eh
Thermal correction to Enthalpy 0.229605 Eh
Thermal correction to Gibbs Free Energy 0.160580 Eh
Sum of electronic and zero-point Energies -1482.980027 Eh
Sum of electronic and thermal Energies -1482.961316 Eh
Sum of electronic and thermal Enthalpies -1482.960372 Eh
Sum of electronic and thermal Free Energies -1483.029396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7454 1.3888 -0.3319 9.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5576 -126.3932 -132.2163 -0.0102 1.9398 7.4783

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