GENERAL INFO

Title: 000155454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96044
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: -1835.20057626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6875 -0.9823 -0.3331 1.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1844 -154.3646 -141.8960 -1.9975 -3.3944 -0.9924

JOB |

Energies

Energy Value Units
SCF Done: -1835.20054725 Eh
Zero-point correction 0.286221 Eh
Thermal correction to Energy 0.308186 Eh
Thermal correction to Enthalpy 0.309130 Eh
Thermal correction to Gibbs Free Energy 0.232289 Eh
Sum of electronic and zero-point Energies -1834.914326 Eh
Sum of electronic and thermal Energies -1834.892361 Eh
Sum of electronic and thermal Enthalpies -1834.891417 Eh
Sum of electronic and thermal Free Energies -1834.968259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6637 0.9273 0.5449 1.9811

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4025 -153.9035 -142.4127 1.5857 3.4631 -3.0356

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