GENERAL INFO

Title: 000186123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 2 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: -1628.40029828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9646 -0.6866 -1.0873 3.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5110 -132.9978 -124.9444 -3.6952 -3.9107 -1.9563

JOB |

Energies

Energy Value Units
SCF Done: -1628.40028811 Eh
Zero-point correction 0.241575 Eh
Thermal correction to Energy 0.259056 Eh
Thermal correction to Enthalpy 0.260000 Eh
Thermal correction to Gibbs Free Energy 0.191670 Eh
Sum of electronic and zero-point Energies -1628.158713 Eh
Sum of electronic and thermal Energies -1628.141232 Eh
Sum of electronic and thermal Enthalpies -1628.140288 Eh
Sum of electronic and thermal Free Energies -1628.208618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8592 -1.0161 -1.1124 3.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8354 -131.9357 -125.2973 -5.1577 -4.9016 -2.1169

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