GENERAL INFO

Title: 000291945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClNO2
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: -1244.14632270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7985 -1.7891 -0.5376 5.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4641 -106.9584 -125.0186 10.7454 -4.8141 -11.9078

JOB |

Energies

Energy Value Units
SCF Done: -1244.14635747 Eh
Zero-point correction 0.255184 Eh
Thermal correction to Energy 0.272117 Eh
Thermal correction to Enthalpy 0.273061 Eh
Thermal correction to Gibbs Free Energy 0.210393 Eh
Sum of electronic and zero-point Energies -1243.891173 Eh
Sum of electronic and thermal Energies -1243.874241 Eh
Sum of electronic and thermal Enthalpies -1243.873297 Eh
Sum of electronic and thermal Free Energies -1243.935965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7039 -2.0106 -0.5872 5.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8414 -106.0567 -125.1779 10.7336 -3.8919 -11.9431

Report data Creative Commons License
This HTML file Creative Commons License