GENERAL INFO

Title: 000236723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136176
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: -1283.67299754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7186 0.7958 0.7394 1.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7815 -119.7301 -119.7449 19.9666 8.0743 1.3129

JOB |

Energies

Energy Value Units
SCF Done: -1283.67299749 Eh
Zero-point correction 0.296341 Eh
Thermal correction to Energy 0.315828 Eh
Thermal correction to Enthalpy 0.316772 Eh
Thermal correction to Gibbs Free Energy 0.244677 Eh
Sum of electronic and zero-point Energies -1283.376656 Eh
Sum of electronic and thermal Energies -1283.357169 Eh
Sum of electronic and thermal Enthalpies -1283.356225 Eh
Sum of electronic and thermal Free Energies -1283.428321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7114 0.9637 0.5114 1.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6291 -119.3411 -120.2572 20.9298 2.5182 1.4943

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