GENERAL INFO

Title: 000239323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154042
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: -1283.67662925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3397 2.9445 1.3138 3.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5345 -125.0620 -121.1466 2.1917 4.9320 -1.6626

JOB |

Energies

Energy Value Units
SCF Done: -1283.67657601 Eh
Zero-point correction 0.296585 Eh
Thermal correction to Energy 0.316842 Eh
Thermal correction to Enthalpy 0.317786 Eh
Thermal correction to Gibbs Free Energy 0.243382 Eh
Sum of electronic and zero-point Energies -1283.379991 Eh
Sum of electronic and thermal Energies -1283.359734 Eh
Sum of electronic and thermal Enthalpies -1283.358790 Eh
Sum of electronic and thermal Free Energies -1283.433194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4524 -3.1358 0.6881 3.2421

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7268 -126.4290 -120.2530 -6.7870 -3.9220 1.5094

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