GENERAL INFO

Title: 000288131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12ClNO3
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: -1280.06132155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5948 0.5588 1.2911 2.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1401 -103.2478 -120.6464 12.1018 -4.7337 2.0469

JOB |

Energies

Energy Value Units
SCF Done: -1280.06128735 Eh
Zero-point correction 0.230313 Eh
Thermal correction to Energy 0.247378 Eh
Thermal correction to Enthalpy 0.248322 Eh
Thermal correction to Gibbs Free Energy 0.184122 Eh
Sum of electronic and zero-point Energies -1279.830974 Eh
Sum of electronic and thermal Energies -1279.813910 Eh
Sum of electronic and thermal Enthalpies -1279.812966 Eh
Sum of electronic and thermal Free Energies -1279.877165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5575 -0.6275 1.3054 2.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3215 -101.2514 -120.0555 11.0988 3.9181 -2.5729

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