GENERAL INFO

Title: 000273284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16NO4P
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: -972.303130964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4247 2.1417 3.0455 3.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4946 -79.0856 -90.1874 -0.2466 1.6619 -0.3119

JOB |

Energies

Energy Value Units
SCF Done: -972.303044565 Eh
Zero-point correction 0.232377 Eh
Thermal correction to Energy 0.250194 Eh
Thermal correction to Enthalpy 0.251138 Eh
Thermal correction to Gibbs Free Energy 0.183701 Eh
Sum of electronic and zero-point Energies -972.070668 Eh
Sum of electronic and thermal Energies -972.052851 Eh
Sum of electronic and thermal Enthalpies -972.051906 Eh
Sum of electronic and thermal Free Energies -972.119344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0890 1.6121 -3.3820 3.7476

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9366 -78.0918 -92.2142 1.8265 1.4056 -1.5707

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