GENERAL INFO

Title: 000053191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1128.99475277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3272 3.0511 -3.0228 8.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2931 -97.3071 -95.1429 -3.4165 13.3323 -2.3503

JOB |

Energies

Energy Value Units
SCF Done: -1128.99472388 Eh
Zero-point correction 0.229031 Eh
Thermal correction to Energy 0.244923 Eh
Thermal correction to Enthalpy 0.245867 Eh
Thermal correction to Gibbs Free Energy 0.183088 Eh
Sum of electronic and zero-point Energies -1128.765693 Eh
Sum of electronic and thermal Energies -1128.749801 Eh
Sum of electronic and thermal Enthalpies -1128.748857 Eh
Sum of electronic and thermal Free Energies -1128.811635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6338 -1.8004 3.2589 8.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4187 -96.9351 -94.0583 -2.2257 -12.3832 -4.1010

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