GENERAL INFO

Title: 000042327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31953
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: -1263.75659646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3983 0.1514 -0.2018 0.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5199 -126.4967 -122.1982 -10.7849 1.7368 -1.7964

JOB |

Energies

Energy Value Units
SCF Done: -1263.75655913 Eh
Zero-point correction 0.308590 Eh
Thermal correction to Energy 0.327126 Eh
Thermal correction to Enthalpy 0.328070 Eh
Thermal correction to Gibbs Free Energy 0.260931 Eh
Sum of electronic and zero-point Energies -1263.447969 Eh
Sum of electronic and thermal Energies -1263.429433 Eh
Sum of electronic and thermal Enthalpies -1263.428489 Eh
Sum of electronic and thermal Free Energies -1263.495628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3701 -0.2110 0.2018 0.4714

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5697 -122.5909 -122.1222 12.6060 -1.7270 -1.7245

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