GENERAL INFO

Title: 000037743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 Cl 1 N 1 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: -1285.76808660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3388 -1.0285 0.5989 2.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0210 -132.9427 -120.9600 3.9253 1.8023 -3.0448

JOB |

Energies

Energy Value Units
SCF Done: -1285.76809546 Eh
Zero-point correction 0.329804 Eh
Thermal correction to Energy 0.348039 Eh
Thermal correction to Enthalpy 0.348983 Eh
Thermal correction to Gibbs Free Energy 0.282518 Eh
Sum of electronic and zero-point Energies -1285.438291 Eh
Sum of electronic and thermal Energies -1285.420057 Eh
Sum of electronic and thermal Enthalpies -1285.419113 Eh
Sum of electronic and thermal Free Energies -1285.485578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3208 -1.0581 0.6166 2.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3441 -133.1959 -120.5389 4.2302 1.2704 -2.2200

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