GENERAL INFO

Title: 000295268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13ClN2O2
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: -1260.20260151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4887 -1.2521 -0.0002 1.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3990 -115.3934 -124.6517 -0.6998 0.0032 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -1260.20263460 Eh
Zero-point correction 0.243386 Eh
Thermal correction to Energy 0.260716 Eh
Thermal correction to Enthalpy 0.261660 Eh
Thermal correction to Gibbs Free Energy 0.196368 Eh
Sum of electronic and zero-point Energies -1259.959248 Eh
Sum of electronic and thermal Energies -1259.941919 Eh
Sum of electronic and thermal Enthalpies -1259.940974 Eh
Sum of electronic and thermal Free Energies -1260.006267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4396 1.3086 0.0002 1.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1599 -115.7428 -124.6522 1.9189 -0.0025 -0.0056

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