GENERAL INFO

Title: 000241703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17Cl2N3O3
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: -1966.45691930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5124 6.7844 2.0186 7.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4290 -168.9475 -161.9057 -40.0363 -11.1393 0.4725

JOB |

Energies

Energy Value Units
SCF Done: -1966.45695247 Eh
Zero-point correction 0.314912 Eh
Thermal correction to Energy 0.339000 Eh
Thermal correction to Enthalpy 0.339944 Eh
Thermal correction to Gibbs Free Energy 0.256043 Eh
Sum of electronic and zero-point Energies -1966.142040 Eh
Sum of electronic and thermal Energies -1966.117953 Eh
Sum of electronic and thermal Enthalpies -1966.117009 Eh
Sum of electronic and thermal Free Energies -1966.200909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7577 -6.7307 -1.7366 7.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5291 -165.3173 -160.5653 43.9994 10.0708 3.7538

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