GENERAL INFO

Title: 000180788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1357.39103089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6519 -0.9970 -0.0426 1.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3196 -125.9039 -131.3584 -16.3947 2.5550 2.9455

JOB |

Energies

Energy Value Units
SCF Done: -1357.39103683 Eh
Zero-point correction 0.264084 Eh
Thermal correction to Energy 0.283552 Eh
Thermal correction to Enthalpy 0.284496 Eh
Thermal correction to Gibbs Free Energy 0.213087 Eh
Sum of electronic and zero-point Energies -1357.126952 Eh
Sum of electronic and thermal Energies -1357.107485 Eh
Sum of electronic and thermal Enthalpies -1357.106541 Eh
Sum of electronic and thermal Free Energies -1357.177949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6825 -0.9772 0.0119 1.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7251 -126.6855 -131.5672 15.9509 2.9872 -2.9071

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