GENERAL INFO

Title: 000057090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -984.832981231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4994 2.0954 0.2337 6.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4559 -88.1945 -82.4830 -3.9443 1.1793 0.1418

JOB |

Energies

Energy Value Units
SCF Done: -984.833030050 Eh
Zero-point correction 0.332897 Eh
Thermal correction to Energy 0.347986 Eh
Thermal correction to Enthalpy 0.348930 Eh
Thermal correction to Gibbs Free Energy 0.293824 Eh
Sum of electronic and zero-point Energies -984.500133 Eh
Sum of electronic and thermal Energies -984.485044 Eh
Sum of electronic and thermal Enthalpies -984.484100 Eh
Sum of electronic and thermal Free Energies -984.539206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3791 0.5518 0.2069 7.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8506 -83.1160 -82.4778 -9.1070 0.9400 -0.4112

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