GENERAL INFO

Title: 000206601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClN3O
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: -1278.37316641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2339 -6.1782 -1.4424 7.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9365 -126.8977 -113.0114 11.6190 1.3178 -5.6780

JOB |

Energies

Energy Value Units
SCF Done: -1278.37316727 Eh
Zero-point correction 0.262002 Eh
Thermal correction to Energy 0.278619 Eh
Thermal correction to Enthalpy 0.279563 Eh
Thermal correction to Gibbs Free Energy 0.215771 Eh
Sum of electronic and zero-point Energies -1278.111165 Eh
Sum of electronic and thermal Energies -1278.094549 Eh
Sum of electronic and thermal Enthalpies -1278.093605 Eh
Sum of electronic and thermal Free Energies -1278.157397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2464 6.2045 1.2842 7.6274

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5709 -126.0665 -114.6607 -15.0137 4.1301 -4.5793

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