GENERAL INFO

Title: 000155451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -1795.94403167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9943 -1.2247 -0.3161 2.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1697 -147.3856 -135.7468 -3.1567 -0.4082 -3.0818

JOB |

Energies

Energy Value Units
SCF Done: -1795.94401471 Eh
Zero-point correction 0.257277 Eh
Thermal correction to Energy 0.277944 Eh
Thermal correction to Enthalpy 0.278888 Eh
Thermal correction to Gibbs Free Energy 0.206689 Eh
Sum of electronic and zero-point Energies -1795.686738 Eh
Sum of electronic and thermal Energies -1795.666071 Eh
Sum of electronic and thermal Enthalpies -1795.665127 Eh
Sum of electronic and thermal Free Energies -1795.737326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0335 1.1078 0.4649 2.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2272 -146.8684 -136.7156 3.2210 0.8190 -4.5300

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