GENERAL INFO

Title: 000265309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16ClNO3
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: -1282.36859616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5166 -2.8917 -4.4021 5.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4349 -128.1855 -122.9916 -0.4636 4.6944 -7.5448

JOB |

Energies

Energy Value Units
SCF Done: -1282.36860745 Eh
Zero-point correction 0.269802 Eh
Thermal correction to Energy 0.290563 Eh
Thermal correction to Enthalpy 0.291507 Eh
Thermal correction to Gibbs Free Energy 0.215280 Eh
Sum of electronic and zero-point Energies -1282.098806 Eh
Sum of electronic and thermal Energies -1282.078045 Eh
Sum of electronic and thermal Enthalpies -1282.077101 Eh
Sum of electronic and thermal Free Energies -1282.153328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9614 4.1050 3.6572 5.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0971 -131.6284 -120.8023 -3.4103 -5.9569 -5.7821

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