GENERAL INFO

Title: 000236330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13ClN2O2
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: -1336.34365731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5506 -1.9019 -0.8156 2.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4074 -121.1760 -134.6680 -3.3433 0.3690 -7.3012

JOB |

Energies

Energy Value Units
SCF Done: -1336.34368607 Eh
Zero-point correction 0.255729 Eh
Thermal correction to Energy 0.273508 Eh
Thermal correction to Enthalpy 0.274452 Eh
Thermal correction to Gibbs Free Energy 0.207917 Eh
Sum of electronic and zero-point Energies -1336.087957 Eh
Sum of electronic and thermal Energies -1336.070178 Eh
Sum of electronic and thermal Enthalpies -1336.069234 Eh
Sum of electronic and thermal Free Energies -1336.135769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4571 1.9467 -0.7664 2.1415

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5422 -121.8007 -133.9748 -4.1779 0.0270 7.8538

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