GENERAL INFO

Title: 000269146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163864
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: -1282.45650708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1156 -2.1063 -1.1338 3.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4001 -114.9370 -110.2829 4.1694 -9.2068 1.0046

JOB |

Energies

Energy Value Units
SCF Done: -1282.45645686 Eh
Zero-point correction 0.273401 Eh
Thermal correction to Energy 0.292608 Eh
Thermal correction to Enthalpy 0.293552 Eh
Thermal correction to Gibbs Free Energy 0.224985 Eh
Sum of electronic and zero-point Energies -1282.183056 Eh
Sum of electronic and thermal Energies -1282.163849 Eh
Sum of electronic and thermal Enthalpies -1282.162905 Eh
Sum of electronic and thermal Free Energies -1282.231472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1591 -2.0867 1.0860 3.1931

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0154 -114.3347 -107.6681 -5.1210 -5.2014 0.7437

Report data Creative Commons License
This HTML file Creative Commons License