GENERAL INFO

Title: 000295122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185733
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: -1628.40667290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0272 0.2891 1.7747 1.7983

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5228 -120.7921 -126.4677 1.4730 3.8375 4.8794

JOB |

Energies

Energy Value Units
SCF Done: -1628.40666512 Eh
Zero-point correction 0.239656 Eh
Thermal correction to Energy 0.257561 Eh
Thermal correction to Enthalpy 0.258505 Eh
Thermal correction to Gibbs Free Energy 0.191680 Eh
Sum of electronic and zero-point Energies -1628.167009 Eh
Sum of electronic and thermal Energies -1628.149104 Eh
Sum of electronic and thermal Enthalpies -1628.148160 Eh
Sum of electronic and thermal Free Energies -1628.214985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0462 1.5498 0.9111 1.7984

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9571 -120.0886 -127.9884 4.4944 1.7849 -4.0557

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