GENERAL INFO

Title: 000030049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 1 N 2 O 2
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: -1263.77594117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7612 -2.9035 -1.2130 4.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9260 -114.0179 -122.7868 -5.6979 0.7845 0.7210

JOB |

Energies

Energy Value Units
SCF Done: -1263.77592800 Eh
Zero-point correction 0.311649 Eh
Thermal correction to Energy 0.330221 Eh
Thermal correction to Enthalpy 0.331166 Eh
Thermal correction to Gibbs Free Energy 0.261611 Eh
Sum of electronic and zero-point Energies -1263.464279 Eh
Sum of electronic and thermal Energies -1263.445707 Eh
Sum of electronic and thermal Enthalpies -1263.444762 Eh
Sum of electronic and thermal Free Energies -1263.514317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7922 2.8843 1.1615 4.9040

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0861 -113.6915 -122.8312 4.6728 -1.1494 0.6260

Report data Creative Commons License
This HTML file Creative Commons License