GENERAL INFO

Title: 000238897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16NO5P
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: -1047.42424216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1946 -0.3989 -2.4965 4.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0086 -81.9960 -100.1429 -7.1987 2.0685 5.2861

JOB |

Energies

Energy Value Units
SCF Done: -1047.42419216 Eh
Zero-point correction 0.237097 Eh
Thermal correction to Energy 0.255510 Eh
Thermal correction to Enthalpy 0.256454 Eh
Thermal correction to Gibbs Free Energy 0.187880 Eh
Sum of electronic and zero-point Energies -1047.187095 Eh
Sum of electronic and thermal Energies -1047.168682 Eh
Sum of electronic and thermal Enthalpies -1047.167738 Eh
Sum of electronic and thermal Free Energies -1047.236312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8831 2.1569 -3.3195 4.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0754 -90.4629 -101.4702 -9.2354 -1.4411 -3.3663

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