GENERAL INFO

Title: 000123676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 Cl 1 N 3 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: -1357.06932490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3137 -2.1405 -1.3557 2.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9497 -144.2286 -124.0304 -3.5192 2.2994 6.7822

JOB |

Energies

Energy Value Units
SCF Done: -1357.06923190 Eh
Zero-point correction 0.329379 Eh
Thermal correction to Energy 0.350335 Eh
Thermal correction to Enthalpy 0.351280 Eh
Thermal correction to Gibbs Free Energy 0.277260 Eh
Sum of electronic and zero-point Energies -1356.739853 Eh
Sum of electronic and thermal Energies -1356.718896 Eh
Sum of electronic and thermal Enthalpies -1356.717952 Eh
Sum of electronic and thermal Free Energies -1356.791972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9865 -1.4462 1.4508 2.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4493 -143.0477 -123.4163 0.8208 4.7373 -4.5342

Report data Creative Commons License
This HTML file Creative Commons License