GENERAL INFO

Title: 000242079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24ClN2OP
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: -1456.65579338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1275 -4.1512 -2.2943 5.1983

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2007 -127.4810 -123.3559 5.7763 4.3158 -1.2776

JOB |

Energies

Energy Value Units
SCF Done: -1456.65569059 Eh
Zero-point correction 0.354468 Eh
Thermal correction to Energy 0.373296 Eh
Thermal correction to Enthalpy 0.374240 Eh
Thermal correction to Gibbs Free Energy 0.305682 Eh
Sum of electronic and zero-point Energies -1456.301222 Eh
Sum of electronic and thermal Energies -1456.282394 Eh
Sum of electronic and thermal Enthalpies -1456.281450 Eh
Sum of electronic and thermal Free Energies -1456.350009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1784 -3.8748 -2.6954 5.1985

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1230 -125.2894 -123.4574 4.9079 4.6676 -0.8450

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