GENERAL INFO

Title: 000138359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -1059.56406423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7080 0.4902 1.1602 2.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0233 -98.0018 -96.1178 -3.0277 -6.6739 -0.6817

JOB |

Energies

Energy Value Units
SCF Done: -1059.56400736 Eh
Zero-point correction 0.323479 Eh
Thermal correction to Energy 0.339922 Eh
Thermal correction to Enthalpy 0.340867 Eh
Thermal correction to Gibbs Free Energy 0.280092 Eh
Sum of electronic and zero-point Energies -1059.240529 Eh
Sum of electronic and thermal Energies -1059.224085 Eh
Sum of electronic and thermal Enthalpies -1059.223141 Eh
Sum of electronic and thermal Free Energies -1059.283916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8390 0.2760 0.8842 2.9863

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4797 -97.5045 -94.8419 -1.8996 -4.7215 0.2951

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