GENERAL INFO

Title: 000285506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClN3O
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: -1277.14152220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7397 4.3466 -2.0780 5.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7825 -125.2343 -127.2444 -33.4004 17.1157 1.7662

JOB |

Energies

Energy Value Units
SCF Done: -1277.14152205 Eh
Zero-point correction 0.233869 Eh
Thermal correction to Energy 0.251745 Eh
Thermal correction to Enthalpy 0.252689 Eh
Thermal correction to Gibbs Free Energy 0.186348 Eh
Sum of electronic and zero-point Energies -1276.907653 Eh
Sum of electronic and thermal Energies -1276.889777 Eh
Sum of electronic and thermal Enthalpies -1276.888833 Eh
Sum of electronic and thermal Free Energies -1276.955175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1864 4.6318 0.0620 5.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3753 -121.7975 -125.4960 -39.3730 -0.0839 -0.1069

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