GENERAL INFO

Title: 000260015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClN4O
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: -1332.41657424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4147 -2.0279 -1.4625 5.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0997 -128.1261 -138.0221 -22.7764 -15.6449 8.6892

JOB |

Energies

Energy Value Units
SCF Done: -1332.41659234 Eh
Zero-point correction 0.253786 Eh
Thermal correction to Energy 0.273047 Eh
Thermal correction to Enthalpy 0.273992 Eh
Thermal correction to Gibbs Free Energy 0.203471 Eh
Sum of electronic and zero-point Energies -1332.162806 Eh
Sum of electronic and thermal Energies -1332.143545 Eh
Sum of electronic and thermal Enthalpies -1332.142601 Eh
Sum of electronic and thermal Free Energies -1332.213121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4505 2.3052 -0.7429 5.9643

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5310 -129.3828 -134.1185 -22.9842 11.4558 -11.5832

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