GENERAL INFO

Title: 000033517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1433.48323227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6153 1.8653 0.5982 5.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7885 -135.1163 -142.1124 1.6441 -4.2609 2.7929

JOB |

Energies

Energy Value Units
SCF Done: -1433.48322988 Eh
Zero-point correction 0.274529 Eh
Thermal correction to Energy 0.294158 Eh
Thermal correction to Enthalpy 0.295102 Eh
Thermal correction to Gibbs Free Energy 0.224573 Eh
Sum of electronic and zero-point Energies -1433.208700 Eh
Sum of electronic and thermal Energies -1433.189072 Eh
Sum of electronic and thermal Enthalpies -1433.188128 Eh
Sum of electronic and thermal Free Energies -1433.258657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0466 2.9681 1.0428 5.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5407 -135.1915 -142.3037 2.7965 -3.3769 2.4009

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