GENERAL INFO

Title: 000285548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClNO2
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: -1244.15061404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7383 -0.9137 -1.0514 3.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5487 -110.9752 -118.4434 3.3333 -7.1857 0.6978

JOB |

Energies

Energy Value Units
SCF Done: -1244.15062024 Eh
Zero-point correction 0.255370 Eh
Thermal correction to Energy 0.272302 Eh
Thermal correction to Enthalpy 0.273247 Eh
Thermal correction to Gibbs Free Energy 0.210038 Eh
Sum of electronic and zero-point Energies -1243.895250 Eh
Sum of electronic and thermal Energies -1243.878318 Eh
Sum of electronic and thermal Enthalpies -1243.877374 Eh
Sum of electronic and thermal Free Energies -1243.940582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7716 -0.8929 -0.9803 3.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3090 -110.7971 -118.7976 2.6358 -7.7226 0.6035

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