GENERAL INFO

Title: 000297750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22ClNO
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: -1059.64526902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4445 -0.8049 1.1248 2.8087

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4266 -108.8556 -99.1467 -6.2565 1.5153 2.2176

JOB |

Energies

Energy Value Units
SCF Done: -1059.64504230 Eh
Zero-point correction 0.322438 Eh
Thermal correction to Energy 0.339557 Eh
Thermal correction to Enthalpy 0.340501 Eh
Thermal correction to Gibbs Free Energy 0.275674 Eh
Sum of electronic and zero-point Energies -1059.322604 Eh
Sum of electronic and thermal Energies -1059.305486 Eh
Sum of electronic and thermal Enthalpies -1059.304541 Eh
Sum of electronic and thermal Free Energies -1059.369368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5728 0.6410 0.9263 2.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0798 -108.2083 -99.5531 -6.6798 -1.4032 -3.4015

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