GENERAL INFO

Title: 000265940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10ClN3O2
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: -1427.24340208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9610 -2.6799 -2.1871 3.9763

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3591 -145.8557 -137.6022 -10.4454 6.5605 -7.9202

JOB |

Energies

Energy Value Units
SCF Done: -1427.24336816 Eh
Zero-point correction 0.233920 Eh
Thermal correction to Energy 0.251648 Eh
Thermal correction to Enthalpy 0.252592 Eh
Thermal correction to Gibbs Free Energy 0.186995 Eh
Sum of electronic and zero-point Energies -1427.009448 Eh
Sum of electronic and thermal Energies -1426.991720 Eh
Sum of electronic and thermal Enthalpies -1426.990776 Eh
Sum of electronic and thermal Free Energies -1427.056373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2994 3.0245 1.1734 3.9764

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2759 -145.1743 -138.2729 2.6750 -10.8992 -8.5094

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