GENERAL INFO

Title: 000295396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN2O3
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: -1334.08118032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3208 -2.8374 -0.5743 3.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8222 -116.1429 -124.2795 10.3580 1.2922 -0.2542

JOB |

Energies

Energy Value Units
SCF Done: -1334.08117900 Eh
Zero-point correction 0.223591 Eh
Thermal correction to Energy 0.241297 Eh
Thermal correction to Enthalpy 0.242241 Eh
Thermal correction to Gibbs Free Energy 0.175513 Eh
Sum of electronic and zero-point Energies -1333.857588 Eh
Sum of electronic and thermal Energies -1333.839882 Eh
Sum of electronic and thermal Enthalpies -1333.838938 Eh
Sum of electronic and thermal Free Energies -1333.905666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3078 2.8670 0.4710 3.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7146 -116.2576 -124.2548 -9.0057 -0.3653 -0.5929

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