GENERAL INFO

Title: 000219018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17ClN2O2
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: -1262.58867355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4350 4.1273 2.8262 5.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7855 -105.1847 -112.7555 0.5402 3.7978 5.2289

JOB |

Energies

Energy Value Units
SCF Done: -1262.58871905 Eh
Zero-point correction 0.286802 Eh
Thermal correction to Energy 0.306314 Eh
Thermal correction to Enthalpy 0.307259 Eh
Thermal correction to Gibbs Free Energy 0.238005 Eh
Sum of electronic and zero-point Energies -1262.301917 Eh
Sum of electronic and thermal Energies -1262.282405 Eh
Sum of electronic and thermal Enthalpies -1262.281461 Eh
Sum of electronic and thermal Free Energies -1262.350714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2988 -3.5854 2.6857 5.5632

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5490 -105.9431 -113.2566 8.2977 -4.8215 -4.0748

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