GENERAL INFO

Title: 000295145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Cl2NO
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: -1628.41017629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0937 -2.0889 1.0180 3.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8651 -122.9671 -128.5121 -10.8281 -2.4516 0.5212

JOB |

Energies

Energy Value Units
SCF Done: -1628.41015408 Eh
Zero-point correction 0.239727 Eh
Thermal correction to Energy 0.257943 Eh
Thermal correction to Enthalpy 0.258887 Eh
Thermal correction to Gibbs Free Energy 0.190902 Eh
Sum of electronic and zero-point Energies -1628.170427 Eh
Sum of electronic and thermal Energies -1628.152211 Eh
Sum of electronic and thermal Enthalpies -1628.151267 Eh
Sum of electronic and thermal Free Energies -1628.219252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9680 2.1469 1.1399 3.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8540 -122.3662 -128.5426 -11.9149 1.1130 -0.4731

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