GENERAL INFO

Title: 000254680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17ClNO3P
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: -1510.02913012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5791 -1.0508 -5.3819 5.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0313 -111.3395 -122.1612 0.6200 0.1802 2.2622

JOB |

Energies

Energy Value Units
SCF Done: -1510.02904970 Eh
Zero-point correction 0.266335 Eh
Thermal correction to Energy 0.286689 Eh
Thermal correction to Enthalpy 0.287634 Eh
Thermal correction to Gibbs Free Energy 0.213913 Eh
Sum of electronic and zero-point Energies -1509.762715 Eh
Sum of electronic and thermal Energies -1509.742360 Eh
Sum of electronic and thermal Enthalpies -1509.741416 Eh
Sum of electronic and thermal Free Energies -1509.815137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7795 -1.8056 5.1127 5.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5728 -110.6595 -122.2825 -2.5940 -0.0994 0.0905

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