GENERAL INFO

Title: 000295275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClN2O3
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: -1412.68707630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3831 0.0869 0.0000 2.3847

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0565 -126.8586 -140.2704 12.2117 0.0054 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -1412.68708731 Eh
Zero-point correction 0.280868 Eh
Thermal correction to Energy 0.301626 Eh
Thermal correction to Enthalpy 0.302570 Eh
Thermal correction to Gibbs Free Energy 0.227412 Eh
Sum of electronic and zero-point Energies -1412.406220 Eh
Sum of electronic and thermal Energies -1412.385462 Eh
Sum of electronic and thermal Enthalpies -1412.384517 Eh
Sum of electronic and thermal Free Energies -1412.459675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3843 0.0440 0.0001 2.3847

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4909 -128.1640 -140.2707 -11.4764 -0.0015 -0.0004

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