GENERAL INFO

Title: 000184498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -1088.82410687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5523 -3.1096 -0.0707 4.0235

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6790 -78.2663 -86.7699 -9.0787 -7.7022 -0.6693

JOB |

Energies

Energy Value Units
SCF Done: -1088.82407404 Eh
Zero-point correction 0.192709 Eh
Thermal correction to Energy 0.208068 Eh
Thermal correction to Enthalpy 0.209012 Eh
Thermal correction to Gibbs Free Energy 0.147711 Eh
Sum of electronic and zero-point Energies -1088.631365 Eh
Sum of electronic and thermal Energies -1088.616006 Eh
Sum of electronic and thermal Enthalpies -1088.615062 Eh
Sum of electronic and thermal Free Energies -1088.676363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0226 -0.0644 -0.0710 4.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9876 -68.2108 -87.4867 2.1728 -5.1257 4.0820

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