GENERAL INFO

Title: 000213692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15ClN2O4
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: -1563.87238777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1187 -3.7123 1.1186 4.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5895 -155.7288 -150.9750 -15.1075 2.2434 -8.6243

JOB |

Energies

Energy Value Units
SCF Done: -1563.87238261 Eh
Zero-point correction 0.295271 Eh
Thermal correction to Energy 0.317559 Eh
Thermal correction to Enthalpy 0.318503 Eh
Thermal correction to Gibbs Free Energy 0.241247 Eh
Sum of electronic and zero-point Energies -1563.577112 Eh
Sum of electronic and thermal Energies -1563.554824 Eh
Sum of electronic and thermal Enthalpies -1563.553879 Eh
Sum of electronic and thermal Free Energies -1563.631135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5676 -3.3200 1.0079 4.9765

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1333 -157.2059 -151.8962 -11.1622 3.1522 -8.5710

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