GENERAL INFO

Title: 000290566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15ClN2O2
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: -1413.60198160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2106 8.6313 1.3062 8.7321

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7634 -172.8774 -137.3770 -8.2086 -4.9045 1.8431

JOB |

Energies

Energy Value Units
SCF Done: -1413.60199869 Eh
Zero-point correction 0.288249 Eh
Thermal correction to Energy 0.308634 Eh
Thermal correction to Enthalpy 0.309579 Eh
Thermal correction to Gibbs Free Energy 0.236377 Eh
Sum of electronic and zero-point Energies -1413.313750 Eh
Sum of electronic and thermal Energies -1413.293364 Eh
Sum of electronic and thermal Enthalpies -1413.292420 Eh
Sum of electronic and thermal Free Energies -1413.365622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1959 -8.6232 0.6819 8.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4648 -170.1455 -138.0839 -19.1694 3.4585 -4.6523

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