GENERAL INFO

Title: 000115923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 Cl 1 N 1 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: -1096.44822545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0144 -3.8366 0.3330 3.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1487 -110.9787 -102.2196 -10.1947 -3.1349 -4.6287

JOB |

Energies

Energy Value Units
SCF Done: -1096.44823157 Eh
Zero-point correction 0.305298 Eh
Thermal correction to Energy 0.322787 Eh
Thermal correction to Enthalpy 0.323731 Eh
Thermal correction to Gibbs Free Energy 0.256203 Eh
Sum of electronic and zero-point Energies -1096.142933 Eh
Sum of electronic and thermal Energies -1096.125445 Eh
Sum of electronic and thermal Enthalpies -1096.124501 Eh
Sum of electronic and thermal Free Energies -1096.192029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4101 -3.6651 0.6606 3.9822

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5071 -111.5966 -100.8529 -9.0444 -2.1966 -2.6696

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