GENERAL INFO

Title: 000282639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClN2O
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: -1223.11321982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5793 3.2935 -2.5035 4.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1400 -104.7691 -124.9772 -5.3524 12.0343 5.0224

JOB |

Energies

Energy Value Units
SCF Done: -1223.11322816 Eh
Zero-point correction 0.245769 Eh
Thermal correction to Energy 0.262088 Eh
Thermal correction to Enthalpy 0.263032 Eh
Thermal correction to Gibbs Free Energy 0.200076 Eh
Sum of electronic and zero-point Energies -1222.867459 Eh
Sum of electronic and thermal Energies -1222.851140 Eh
Sum of electronic and thermal Enthalpies -1222.850196 Eh
Sum of electronic and thermal Free Energies -1222.913152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6359 3.5628 -2.0313 4.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9056 -104.7514 -125.0148 -6.7616 12.0826 6.4719

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