GENERAL INFO

Title: 000053449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 1 N 2 O 2
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: -1335.13703996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2197 -0.2011 0.1323 1.2432

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1601 -133.5825 -126.4345 0.2229 -1.8311 -7.2213

JOB |

Energies

Energy Value Units
SCF Done: -1335.13708048 Eh
Zero-point correction 0.232737 Eh
Thermal correction to Energy 0.250018 Eh
Thermal correction to Enthalpy 0.250962 Eh
Thermal correction to Gibbs Free Energy 0.185162 Eh
Sum of electronic and zero-point Energies -1334.904343 Eh
Sum of electronic and thermal Energies -1334.887063 Eh
Sum of electronic and thermal Enthalpies -1334.886119 Eh
Sum of electronic and thermal Free Energies -1334.951918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2212 -0.2334 0.0278 1.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1887 -127.4000 -132.6388 0.9666 -1.4641 -7.6154

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