GENERAL INFO

Title: 000053711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -1262.54635204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7634 -2.9307 1.4302 3.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6559 -115.4615 -121.9330 30.7625 -4.1593 2.6317

JOB |

Energies

Energy Value Units
SCF Done: -1262.54633038 Eh
Zero-point correction 0.289983 Eh
Thermal correction to Energy 0.307111 Eh
Thermal correction to Enthalpy 0.308055 Eh
Thermal correction to Gibbs Free Energy 0.242790 Eh
Sum of electronic and zero-point Energies -1262.256347 Eh
Sum of electronic and thermal Energies -1262.239220 Eh
Sum of electronic and thermal Enthalpies -1262.238276 Eh
Sum of electronic and thermal Free Energies -1262.303540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5700 -3.0938 1.3063 3.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5540 -113.0361 -121.7154 29.5577 -2.9368 2.7991

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