GENERAL INFO

Title: 000277726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12ClNO3
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: -1394.24891154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8789 0.9967 -0.3121 3.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3221 -139.8064 -128.2505 -1.0435 -5.2111 -0.6008

JOB |

Energies

Energy Value Units
SCF Done: -1394.24886073 Eh
Zero-point correction 0.248929 Eh
Thermal correction to Energy 0.267035 Eh
Thermal correction to Enthalpy 0.267979 Eh
Thermal correction to Gibbs Free Energy 0.200507 Eh
Sum of electronic and zero-point Energies -1393.999932 Eh
Sum of electronic and thermal Energies -1393.981826 Eh
Sum of electronic and thermal Enthalpies -1393.980882 Eh
Sum of electronic and thermal Free Energies -1394.048354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8552 1.0100 0.4489 3.0617

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4333 -135.4465 -131.8743 1.7449 -5.0893 -5.5862

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