GENERAL INFO

Title: 000267736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164956
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: -1260.15313659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1769 -0.5537 -0.2532 1.3251

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1626 -116.4113 -121.6805 -6.9011 -0.7042 0.3389

JOB |

Energies

Energy Value Units
SCF Done: -1260.15309694 Eh
Zero-point correction 0.242761 Eh
Thermal correction to Energy 0.260402 Eh
Thermal correction to Enthalpy 0.261346 Eh
Thermal correction to Gibbs Free Energy 0.194720 Eh
Sum of electronic and zero-point Energies -1259.910336 Eh
Sum of electronic and thermal Energies -1259.892695 Eh
Sum of electronic and thermal Enthalpies -1259.891751 Eh
Sum of electronic and thermal Free Energies -1259.958377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1245 0.6264 -0.3128 1.3246

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0148 -116.6941 -120.7520 -7.0854 3.6579 -0.1231

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