GENERAL INFO

Title: 000251719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15Cl2NO3
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: -1741.78940418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6223 1.9651 0.4220 5.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2036 -143.4348 -130.8190 7.2570 -1.7407 0.8834

JOB |

Energies

Energy Value Units
SCF Done: -1741.78940448 Eh
Zero-point correction 0.265874 Eh
Thermal correction to Energy 0.285101 Eh
Thermal correction to Enthalpy 0.286046 Eh
Thermal correction to Gibbs Free Energy 0.213747 Eh
Sum of electronic and zero-point Energies -1741.523531 Eh
Sum of electronic and thermal Energies -1741.504303 Eh
Sum of electronic and thermal Enthalpies -1741.503359 Eh
Sum of electronic and thermal Free Energies -1741.575657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6411 1.8567 0.6434 5.0399

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6161 -144.0622 -130.7785 7.3205 -1.3224 -0.4564

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