GENERAL INFO

Title: 000030518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20784
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: -1263.77174178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1154 -0.4089 -0.5496 0.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7927 -117.1038 -126.0397 -1.2448 -6.0779 1.9441

JOB |

Energies

Energy Value Units
SCF Done: -1263.77171652 Eh
Zero-point correction 0.309403 Eh
Thermal correction to Energy 0.328823 Eh
Thermal correction to Enthalpy 0.329767 Eh
Thermal correction to Gibbs Free Energy 0.257057 Eh
Sum of electronic and zero-point Energies -1263.462313 Eh
Sum of electronic and thermal Energies -1263.442894 Eh
Sum of electronic and thermal Enthalpies -1263.441949 Eh
Sum of electronic and thermal Free Energies -1263.514659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1150 -0.3091 -0.6111 0.6944

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6686 -117.8541 -125.4437 -0.6611 -5.8378 3.5076

Report data Creative Commons License
This HTML file Creative Commons License