GENERAL INFO

Title: 000090117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 1 N 1 O 3
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: -1283.64898983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1115 0.3763 -0.9239 1.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4691 -117.5695 -117.7071 -15.0966 0.1448 2.4771

JOB |

Energies

Energy Value Units
SCF Done: -1283.64892244 Eh
Zero-point correction 0.298121 Eh
Thermal correction to Energy 0.317039 Eh
Thermal correction to Enthalpy 0.317983 Eh
Thermal correction to Gibbs Free Energy 0.247750 Eh
Sum of electronic and zero-point Energies -1283.350802 Eh
Sum of electronic and thermal Energies -1283.331884 Eh
Sum of electronic and thermal Enthalpies -1283.330939 Eh
Sum of electronic and thermal Free Energies -1283.401172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0993 -0.0356 -0.9983 1.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2016 -114.9160 -119.6677 -13.1750 6.6946 1.6389

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