GENERAL INFO

Title: 000295372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189916
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: -1260.20437987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9552 -3.6665 -0.4329 5.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4931 -104.3799 -124.2832 17.3442 2.1226 2.3766

JOB |

Energies

Energy Value Units
SCF Done: -1260.20442062 Eh
Zero-point correction 0.243589 Eh
Thermal correction to Energy 0.260885 Eh
Thermal correction to Enthalpy 0.261829 Eh
Thermal correction to Gibbs Free Energy 0.196649 Eh
Sum of electronic and zero-point Energies -1259.960832 Eh
Sum of electronic and thermal Energies -1259.943536 Eh
Sum of electronic and thermal Enthalpies -1259.942592 Eh
Sum of electronic and thermal Free Energies -1260.007772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8752 3.7760 0.0276 5.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9660 -104.4372 -124.5714 -18.3302 -0.0316 -0.0539

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