GENERAL INFO

Title: 000096022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 2 N 1 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: -1703.74888785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1842 0.0135 -1.1128 1.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0147 -135.6718 -134.3317 0.2887 2.7080 0.3190

JOB |

Energies

Energy Value Units
SCF Done: -1703.74887781 Eh
Zero-point correction 0.258675 Eh
Thermal correction to Energy 0.277812 Eh
Thermal correction to Enthalpy 0.278756 Eh
Thermal correction to Gibbs Free Energy 0.205668 Eh
Sum of electronic and zero-point Energies -1703.490202 Eh
Sum of electronic and thermal Energies -1703.471066 Eh
Sum of electronic and thermal Enthalpies -1703.470121 Eh
Sum of electronic and thermal Free Energies -1703.543209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1765 -0.0030 -1.1211 1.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6640 -135.6633 -134.3228 0.1532 -3.4620 -0.3148

Report data Creative Commons License
This HTML file Creative Commons License