GENERAL INFO

Title: 000295271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClN2O3
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: -1373.43905988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0421 -1.5794 0.0388 2.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1936 -118.1794 -134.0444 6.7205 -0.5553 -0.4129

JOB |

Energies

Energy Value Units
SCF Done: -1373.43906045 Eh
Zero-point correction 0.253496 Eh
Thermal correction to Energy 0.272456 Eh
Thermal correction to Enthalpy 0.273400 Eh
Thermal correction to Gibbs Free Energy 0.203823 Eh
Sum of electronic and zero-point Energies -1373.185565 Eh
Sum of electronic and thermal Energies -1373.166605 Eh
Sum of electronic and thermal Enthalpies -1373.165660 Eh
Sum of electronic and thermal Free Energies -1373.235237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9950 1.6391 0.0091 2.5820

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1071 -118.4574 -134.0586 -7.0206 0.0189 0.0004

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