GENERAL INFO

Title: 000053717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 1 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: -1243.22176837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6646 -0.2203 -2.3340 2.8753

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6272 -120.3916 -111.4237 -25.2635 -0.7358 -4.5709

JOB |

Energies

Energy Value Units
SCF Done: -1243.22178746 Eh
Zero-point correction 0.246156 Eh
Thermal correction to Energy 0.263464 Eh
Thermal correction to Enthalpy 0.264408 Eh
Thermal correction to Gibbs Free Energy 0.199360 Eh
Sum of electronic and zero-point Energies -1242.975631 Eh
Sum of electronic and thermal Energies -1242.958323 Eh
Sum of electronic and thermal Enthalpies -1242.957379 Eh
Sum of electronic and thermal Free Energies -1243.022427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7456 -0.0059 2.2846 2.8752

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2789 -117.5523 -112.9235 24.9241 -4.1646 6.5123

Report data Creative Commons License
This HTML file Creative Commons License