GENERAL INFO

Title: 000209710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -1263.77745914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4750 -0.8345 -0.2044 2.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4062 -115.8438 -120.5845 6.1090 0.6592 -4.4682

JOB |

Energies

Energy Value Units
SCF Done: -1263.77738692 Eh
Zero-point correction 0.311950 Eh
Thermal correction to Energy 0.329460 Eh
Thermal correction to Enthalpy 0.330404 Eh
Thermal correction to Gibbs Free Energy 0.264133 Eh
Sum of electronic and zero-point Energies -1263.465437 Eh
Sum of electronic and thermal Energies -1263.447927 Eh
Sum of electronic and thermal Enthalpies -1263.446983 Eh
Sum of electronic and thermal Free Energies -1263.513254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4407 -0.7650 -0.5691 2.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1473 -113.2762 -122.8941 4.9507 2.9664 -1.3892

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