GENERAL INFO

Title: 000196504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Cl 1 N 1 O 4
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: -1356.39969912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1141 -3.5774 -3.0841 5.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3831 -121.1349 -125.9689 16.0843 2.4861 6.2766

JOB |

Energies

Energy Value Units
SCF Done: -1356.39972283 Eh
Zero-point correction 0.256879 Eh
Thermal correction to Energy 0.275699 Eh
Thermal correction to Enthalpy 0.276644 Eh
Thermal correction to Gibbs Free Energy 0.205528 Eh
Sum of electronic and zero-point Energies -1356.142844 Eh
Sum of electronic and thermal Energies -1356.124023 Eh
Sum of electronic and thermal Enthalpies -1356.123079 Eh
Sum of electronic and thermal Free Energies -1356.194195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0558 -0.5137 4.7209 5.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3667 -128.4275 -116.2830 -8.6769 -11.7404 3.1295

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