GENERAL INFO

Title: 000111471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1150.58910752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2637 -1.9361 -1.7292 4.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2460 -111.4374 -114.0370 1.0825 1.3403 0.2943

JOB |

Energies

Energy Value Units
SCF Done: -1150.58909314 Eh
Zero-point correction 0.299019 Eh
Thermal correction to Energy 0.317521 Eh
Thermal correction to Enthalpy 0.318465 Eh
Thermal correction to Gibbs Free Energy 0.250832 Eh
Sum of electronic and zero-point Energies -1150.290074 Eh
Sum of electronic and thermal Energies -1150.271572 Eh
Sum of electronic and thermal Enthalpies -1150.270628 Eh
Sum of electronic and thermal Free Energies -1150.338261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1482 2.5464 0.9988 4.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4800 -113.0938 -112.8809 0.3524 -2.6888 0.0186

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