GENERAL INFO

Title: 000259246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11Cl2NO3
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: -1815.57829154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9033 4.4523 -0.0002 5.3153

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1609 -145.2039 -142.1676 11.7615 0.0011 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1815.57832737 Eh
Zero-point correction 0.232895 Eh
Thermal correction to Energy 0.252610 Eh
Thermal correction to Enthalpy 0.253555 Eh
Thermal correction to Gibbs Free Energy 0.182278 Eh
Sum of electronic and zero-point Energies -1815.345432 Eh
Sum of electronic and thermal Energies -1815.325717 Eh
Sum of electronic and thermal Enthalpies -1815.324773 Eh
Sum of electronic and thermal Free Energies -1815.396050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0920 4.3237 0.0002 5.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7978 -144.9532 -142.1681 -12.9150 0.0006 -0.0007

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