GENERAL INFO

Title: 000237730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16ClNO3
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: -1244.42684759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9979 1.0916 -0.0603 1.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4395 -111.2341 -113.8167 20.7536 -1.5890 0.8619

JOB |

Energies

Energy Value Units
SCF Done: -1244.42683896 Eh
Zero-point correction 0.268393 Eh
Thermal correction to Energy 0.287367 Eh
Thermal correction to Enthalpy 0.288311 Eh
Thermal correction to Gibbs Free Energy 0.217625 Eh
Sum of electronic and zero-point Energies -1244.158446 Eh
Sum of electronic and thermal Energies -1244.139472 Eh
Sum of electronic and thermal Enthalpies -1244.138528 Eh
Sum of electronic and thermal Free Energies -1244.209214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9646 1.1179 -0.1035 1.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1594 -112.0968 -113.9382 20.3267 -2.1155 1.2922

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