GENERAL INFO

Title: 000277038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174327
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: -1244.13648311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2620 4.5287 0.3991 5.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1696 -109.7919 -123.4596 -9.9163 -1.1124 1.2332

JOB |

Energies

Energy Value Units
SCF Done: -1244.13650815 Eh
Zero-point correction 0.252516 Eh
Thermal correction to Energy 0.270158 Eh
Thermal correction to Enthalpy 0.271102 Eh
Thermal correction to Gibbs Free Energy 0.204831 Eh
Sum of electronic and zero-point Energies -1243.883992 Eh
Sum of electronic and thermal Energies -1243.866350 Eh
Sum of electronic and thermal Enthalpies -1243.865406 Eh
Sum of electronic and thermal Free Energies -1243.931677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4411 -4.4525 0.0294 5.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6953 -110.4306 -123.5756 -11.5806 0.1382 0.1625

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