GENERAL INFO

Title: 000271388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10ClNO3
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: -1354.94974563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6324 5.5769 1.9915 6.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7642 -126.5685 -128.2960 -25.7262 0.1829 -3.0060

JOB |

Energies

Energy Value Units
SCF Done: -1354.94972548 Eh
Zero-point correction 0.219243 Eh
Thermal correction to Energy 0.236664 Eh
Thermal correction to Enthalpy 0.237609 Eh
Thermal correction to Gibbs Free Energy 0.172635 Eh
Sum of electronic and zero-point Energies -1354.730482 Eh
Sum of electronic and thermal Energies -1354.713061 Eh
Sum of electronic and thermal Enthalpies -1354.712117 Eh
Sum of electronic and thermal Free Energies -1354.777091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5296 -5.7727 1.5077 6.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9968 -126.5398 -127.6519 -27.6105 -1.0404 3.7811

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