GENERAL INFO

Title: 000002564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 Cl 1 N 2 O 1
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: -1264.67881423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5410 -3.0029 2.2085 5.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6975 -114.9003 -114.0834 6.2732 -1.1155 -1.5519

JOB |

Energies

Energy Value Units
SCF Done: -1264.67878228 Eh
Zero-point correction 0.314685 Eh
Thermal correction to Energy 0.334739 Eh
Thermal correction to Enthalpy 0.335683 Eh
Thermal correction to Gibbs Free Energy 0.261356 Eh
Sum of electronic and zero-point Energies -1264.364097 Eh
Sum of electronic and thermal Energies -1264.344043 Eh
Sum of electronic and thermal Enthalpies -1264.343099 Eh
Sum of electronic and thermal Free Energies -1264.417426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6410 2.9055 2.1763 5.1415

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6731 -113.8764 -113.8803 4.8520 0.1509 2.1277

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