GENERAL INFO

Title: 000155452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 Cl 2 N 2 O 3
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: -1835.20175231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9106 -0.6932 -0.1593 2.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4097 -154.5222 -142.7139 -1.2373 0.0577 -2.8287

JOB |

Energies

Energy Value Units
SCF Done: -1835.20170930 Eh
Zero-point correction 0.284831 Eh
Thermal correction to Energy 0.306824 Eh
Thermal correction to Enthalpy 0.307768 Eh
Thermal correction to Gibbs Free Energy 0.231957 Eh
Sum of electronic and zero-point Energies -1834.916878 Eh
Sum of electronic and thermal Energies -1834.894885 Eh
Sum of electronic and thermal Enthalpies -1834.893941 Eh
Sum of electronic and thermal Free Energies -1834.969752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8965 0.7001 0.2619 2.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2189 -154.0161 -143.3679 1.3408 -0.0043 -3.9180

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