GENERAL INFO

Title: 000198083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 2 N 1 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: -1669.06516253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4227 0.8330 -0.1254 0.9425

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1368 -123.4578 -127.9088 -14.4368 -4.2171 15.0597

JOB |

Energies

Energy Value Units
SCF Done: -1669.06512954 Eh
Zero-point correction 0.305978 Eh
Thermal correction to Energy 0.326673 Eh
Thermal correction to Enthalpy 0.327618 Eh
Thermal correction to Gibbs Free Energy 0.251284 Eh
Sum of electronic and zero-point Energies -1668.759151 Eh
Sum of electronic and thermal Energies -1668.738456 Eh
Sum of electronic and thermal Enthalpies -1668.737512 Eh
Sum of electronic and thermal Free Energies -1668.813846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5038 0.7868 0.1251 0.9426

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0636 -129.9875 -119.1247 -11.5381 -7.0380 14.3634

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