GENERAL INFO

Title: 000152722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Cl 1 N 1 O 6
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: -1506.72423882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8262 1.8450 0.2736 2.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2438 -159.9091 -134.0733 9.8055 -13.2298 -1.3557

JOB |

Energies

Energy Value Units
SCF Done: -1506.72424438 Eh
Zero-point correction 0.264519 Eh
Thermal correction to Energy 0.285910 Eh
Thermal correction to Enthalpy 0.286854 Eh
Thermal correction to Gibbs Free Energy 0.211652 Eh
Sum of electronic and zero-point Energies -1506.459725 Eh
Sum of electronic and thermal Energies -1506.438335 Eh
Sum of electronic and thermal Enthalpies -1506.437390 Eh
Sum of electronic and thermal Free Energies -1506.512593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9061 1.7763 -0.1554 2.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6529 -161.1356 -134.2971 -5.8394 -13.4758 -1.3539

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