GENERAL INFO

Title: 000121062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92673
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: -1150.55812605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8896 0.1257 2.4353 2.5958

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5516 -101.8019 -113.4864 8.2795 -7.6254 -0.0138

JOB |

Energies

Energy Value Units
SCF Done: -1150.55800481 Eh
Zero-point correction 0.297889 Eh
Thermal correction to Energy 0.315711 Eh
Thermal correction to Enthalpy 0.316655 Eh
Thermal correction to Gibbs Free Energy 0.247602 Eh
Sum of electronic and zero-point Energies -1150.260115 Eh
Sum of electronic and thermal Energies -1150.242294 Eh
Sum of electronic and thermal Enthalpies -1150.241349 Eh
Sum of electronic and thermal Free Energies -1150.310403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9323 -0.3311 -2.3991 2.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6149 -102.4186 -113.6029 -9.7029 -6.2518 -2.3193

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