GENERAL INFO

Title: 000085393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 1 N 2 O 2
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: -1260.15325477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4118 -0.0955 2.0123 2.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5670 -115.9686 -121.4125 4.9185 3.2592 0.5920

JOB |

Energies

Energy Value Units
SCF Done: -1260.15329218 Eh
Zero-point correction 0.242040 Eh
Thermal correction to Energy 0.259674 Eh
Thermal correction to Enthalpy 0.260618 Eh
Thermal correction to Gibbs Free Energy 0.193280 Eh
Sum of electronic and zero-point Energies -1259.911252 Eh
Sum of electronic and thermal Energies -1259.893619 Eh
Sum of electronic and thermal Enthalpies -1259.892674 Eh
Sum of electronic and thermal Free Energies -1259.960012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3866 -0.0047 2.0319 2.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1810 -116.2982 -121.4996 4.6372 -2.2197 -0.1188

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