GENERAL INFO

Title: 000184261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 1 N 3 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: -1352.52838986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5471 4.1730 1.3802 4.6597

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7681 -117.5179 -126.5538 -11.4299 -1.5305 -2.7740

JOB |

Energies

Energy Value Units
SCF Done: -1352.52842330 Eh
Zero-point correction 0.255138 Eh
Thermal correction to Energy 0.274613 Eh
Thermal correction to Enthalpy 0.275558 Eh
Thermal correction to Gibbs Free Energy 0.202709 Eh
Sum of electronic and zero-point Energies -1352.273285 Eh
Sum of electronic and thermal Energies -1352.253810 Eh
Sum of electronic and thermal Enthalpies -1352.252866 Eh
Sum of electronic and thermal Free Energies -1352.325714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9192 -4.0161 -1.3773 4.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4715 -114.8305 -126.3028 12.3220 3.7364 -1.3778

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