GENERAL INFO

Title: 000056382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 2 N 1 O 3
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: -1744.20634579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9463 -0.4165 -0.2230 2.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6885 -151.6440 -127.6210 4.0067 -1.2706 3.0475

JOB |

Energies

Energy Value Units
SCF Done: -1744.20634001 Eh
Zero-point correction 0.310851 Eh
Thermal correction to Energy 0.332366 Eh
Thermal correction to Enthalpy 0.333310 Eh
Thermal correction to Gibbs Free Energy 0.254905 Eh
Sum of electronic and zero-point Energies -1743.895489 Eh
Sum of electronic and thermal Energies -1743.873974 Eh
Sum of electronic and thermal Enthalpies -1743.873030 Eh
Sum of electronic and thermal Free Energies -1743.951435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9248 -0.4437 -0.3329 2.0031

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8193 -151.6185 -127.4928 4.6711 -1.2093 2.2670

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