GENERAL INFO

Title: 000250356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12ClNO3
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: -1356.16853664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4420 -2.0964 -2.9710 3.6629

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4879 -133.2919 -127.0013 -9.3425 -11.7338 0.4996

JOB |

Energies

Energy Value Units
SCF Done: -1356.16856699 Eh
Zero-point correction 0.241336 Eh
Thermal correction to Energy 0.259838 Eh
Thermal correction to Enthalpy 0.260782 Eh
Thermal correction to Gibbs Free Energy 0.191177 Eh
Sum of electronic and zero-point Energies -1355.927231 Eh
Sum of electronic and thermal Energies -1355.908729 Eh
Sum of electronic and thermal Enthalpies -1355.907785 Eh
Sum of electronic and thermal Free Energies -1355.977390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2583 -3.6334 0.3896 3.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8489 -130.4253 -132.4592 -12.1894 0.8898 3.6238

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