GENERAL INFO

Title: 000258829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13ClN2O2
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: -1412.43335181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8577 0.3544 -0.0081 2.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5185 -133.6022 -146.9782 -3.8832 0.1398 -0.6397

JOB |

Energies

Energy Value Units
SCF Done: -1412.43336752 Eh
Zero-point correction 0.267088 Eh
Thermal correction to Energy 0.286271 Eh
Thermal correction to Enthalpy 0.287215 Eh
Thermal correction to Gibbs Free Energy 0.216067 Eh
Sum of electronic and zero-point Energies -1412.166279 Eh
Sum of electronic and thermal Energies -1412.147097 Eh
Sum of electronic and thermal Enthalpies -1412.146153 Eh
Sum of electronic and thermal Free Energies -1412.217301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8655 0.2860 -0.0095 2.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3529 -133.7318 -147.0044 3.8819 -0.1409 0.2129

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