GENERAL INFO

Title: 000260054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18Cl2N4O
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: -1871.50782897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9481 2.3682 -1.7379 3.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4885 -172.9487 -156.2457 2.8990 7.3667 -0.4777

JOB |

Energies

Energy Value Units
SCF Done: -1871.50783050 Eh
Zero-point correction 0.323842 Eh
Thermal correction to Energy 0.347081 Eh
Thermal correction to Enthalpy 0.348025 Eh
Thermal correction to Gibbs Free Energy 0.265704 Eh
Sum of electronic and zero-point Energies -1871.183988 Eh
Sum of electronic and thermal Energies -1871.160749 Eh
Sum of electronic and thermal Enthalpies -1871.159805 Eh
Sum of electronic and thermal Free Energies -1871.242127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9327 -2.3491 1.7718 3.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9043 -172.7472 -156.3656 -1.1255 -8.7085 -0.3706

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