GENERAL INFO

Title: 000223743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12ClN5O
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: -1424.57762394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7293 2.9472 0.7255 4.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6676 -141.8387 -135.9453 5.1072 1.1208 2.6334

JOB |

Energies

Energy Value Units
SCF Done: -1424.57762044 Eh
Zero-point correction 0.255682 Eh
Thermal correction to Energy 0.273364 Eh
Thermal correction to Enthalpy 0.274308 Eh
Thermal correction to Gibbs Free Energy 0.207592 Eh
Sum of electronic and zero-point Energies -1424.321938 Eh
Sum of electronic and thermal Energies -1424.304257 Eh
Sum of electronic and thermal Enthalpies -1424.303313 Eh
Sum of electronic and thermal Free Energies -1424.370029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6186 -3.1305 -0.0390 4.0815

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8718 -139.1085 -137.2348 -6.1308 0.6356 3.4005

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