GENERAL INFO

Title: 000117681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 1 N 1 O 1
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: -1207.07461173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2448 3.5140 -0.9063 3.8366

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0858 -114.3981 -117.8574 5.6978 11.2376 -8.6990

JOB |

Energies

Energy Value Units
SCF Done: -1207.07459115 Eh
Zero-point correction 0.256482 Eh
Thermal correction to Energy 0.272762 Eh
Thermal correction to Enthalpy 0.273706 Eh
Thermal correction to Gibbs Free Energy 0.212305 Eh
Sum of electronic and zero-point Energies -1206.818109 Eh
Sum of electronic and thermal Energies -1206.801829 Eh
Sum of electronic and thermal Enthalpies -1206.800885 Eh
Sum of electronic and thermal Free Energies -1206.862286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9976 -3.5730 -0.9766 3.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3671 -114.0828 -115.0010 7.8465 -10.3743 8.5214

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