GENERAL INFO

Title: 000225722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14NO4P
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: -933.143335973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6197 -1.0627 -0.4615 3.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6101 -74.4617 -86.9524 -0.2388 -10.4279 3.0138

JOB |

Energies

Energy Value Units
SCF Done: -933.143292096 Eh
Zero-point correction 0.207360 Eh
Thermal correction to Energy 0.223004 Eh
Thermal correction to Enthalpy 0.223948 Eh
Thermal correction to Gibbs Free Energy 0.162148 Eh
Sum of electronic and zero-point Energies -932.935932 Eh
Sum of electronic and thermal Energies -932.920288 Eh
Sum of electronic and thermal Enthalpies -932.919344 Eh
Sum of electronic and thermal Free Energies -932.981144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6569 0.1702 -1.0226 3.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0741 -75.4671 -84.0213 -4.8315 9.2868 1.6800

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