GENERAL INFO

Title: 000046227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31390
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: -1021.31864036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7030 1.3018 -1.1880 3.2268

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9823 -101.0522 -95.3829 -6.9705 6.0922 2.7987

JOB |

Energies

Energy Value Units
SCF Done: -1021.31859460 Eh
Zero-point correction 0.300207 Eh
Thermal correction to Energy 0.317208 Eh
Thermal correction to Enthalpy 0.318152 Eh
Thermal correction to Gibbs Free Energy 0.252130 Eh
Sum of electronic and zero-point Energies -1021.018388 Eh
Sum of electronic and thermal Energies -1021.001386 Eh
Sum of electronic and thermal Enthalpies -1021.000442 Eh
Sum of electronic and thermal Free Energies -1021.066464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8228 1.3379 0.8078 3.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6091 -100.9392 -94.0829 6.6772 3.4437 -0.9728

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