GENERAL INFO

Title: 000272157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17ClN2O4
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: -1526.97516413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8377 -3.1801 3.6853 8.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.7102 -128.8882 -150.0682 12.5759 24.6638 -0.2422

JOB |

Energies

Energy Value Units
SCF Done: -1526.97511002 Eh
Zero-point correction 0.312799 Eh
Thermal correction to Energy 0.335379 Eh
Thermal correction to Enthalpy 0.336323 Eh
Thermal correction to Gibbs Free Energy 0.254338 Eh
Sum of electronic and zero-point Energies -1526.662311 Eh
Sum of electronic and thermal Energies -1526.639731 Eh
Sum of electronic and thermal Enthalpies -1526.638787 Eh
Sum of electronic and thermal Free Energies -1526.720772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8710 -7.7741 -2.5519 8.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0052 -189.8353 -138.6404 22.7852 2.5941 -6.5050

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