GENERAL INFO

Title: 000239326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18ClNO3
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: -1283.66832317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5099 -1.2073 -0.3291 1.9610

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2510 -123.3913 -117.8395 3.1539 -6.5196 -1.3340

JOB |

Energies

Energy Value Units
SCF Done: -1283.66832783 Eh
Zero-point correction 0.296658 Eh
Thermal correction to Energy 0.316812 Eh
Thermal correction to Enthalpy 0.317756 Eh
Thermal correction to Gibbs Free Energy 0.242954 Eh
Sum of electronic and zero-point Energies -1283.371670 Eh
Sum of electronic and thermal Energies -1283.351516 Eh
Sum of electronic and thermal Enthalpies -1283.350572 Eh
Sum of electronic and thermal Free Energies -1283.425374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7570 -0.5247 0.6951 1.9610

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8771 -117.9249 -118.5428 -9.2801 -4.3428 4.6154

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