GENERAL INFO

Title: 000054039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35002
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: -1263.76660315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7137 2.2367 1.1455 3.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2150 -117.0357 -121.6706 3.8309 -3.9562 -1.2931

JOB |

Energies

Energy Value Units
SCF Done: -1263.76654114 Eh
Zero-point correction 0.309401 Eh
Thermal correction to Energy 0.327319 Eh
Thermal correction to Enthalpy 0.328263 Eh
Thermal correction to Gibbs Free Energy 0.260312 Eh
Sum of electronic and zero-point Energies -1263.457140 Eh
Sum of electronic and thermal Energies -1263.439222 Eh
Sum of electronic and thermal Enthalpies -1263.438278 Eh
Sum of electronic and thermal Free Energies -1263.506230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7893 1.7397 -1.7393 3.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5567 -115.6085 -122.0625 -5.1245 -3.1153 -0.0744

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