GENERAL INFO

Title: 000053219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 1 N 1 O 3
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: -1283.54579410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9000 4.2600 0.5934 4.7021

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1117 -111.5663 -117.1675 -10.0008 5.5628 -0.7380

JOB |

Energies

Energy Value Units
SCF Done: -1283.54579236 Eh
Zero-point correction 0.295447 Eh
Thermal correction to Energy 0.315521 Eh
Thermal correction to Enthalpy 0.316465 Eh
Thermal correction to Gibbs Free Energy 0.242600 Eh
Sum of electronic and zero-point Energies -1283.250346 Eh
Sum of electronic and thermal Energies -1283.230271 Eh
Sum of electronic and thermal Enthalpies -1283.229327 Eh
Sum of electronic and thermal Free Energies -1283.303192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2393 3.3455 -0.6517 4.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8260 -104.7426 -116.6671 4.9530 4.6705 3.3921

Report data Creative Commons License
This HTML file Creative Commons License