GENERAL INFO

Title: 000116133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 Cl 1 N 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: -1021.31305233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4775 3.0791 0.3552 3.1361

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7567 -105.2434 -101.4312 -10.0844 1.3106 3.0564

JOB |

Energies

Energy Value Units
SCF Done: -1021.31297194 Eh
Zero-point correction 0.300877 Eh
Thermal correction to Energy 0.317549 Eh
Thermal correction to Enthalpy 0.318493 Eh
Thermal correction to Gibbs Free Energy 0.251703 Eh
Sum of electronic and zero-point Energies -1021.012095 Eh
Sum of electronic and thermal Energies -1020.995423 Eh
Sum of electronic and thermal Enthalpies -1020.994479 Eh
Sum of electronic and thermal Free Energies -1021.061269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0092 -3.1157 0.3582 3.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3591 -100.7282 -101.2875 -9.8529 -2.0641 -2.4158

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