GENERAL INFO

Title: 000285076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H16NO4P
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: -934.270761489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1627 -0.2288 3.3797 3.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8260 -79.9729 -89.0681 -8.3489 13.0916 0.6270

JOB |

Energies

Energy Value Units
SCF Done: -934.270809678 Eh
Zero-point correction 0.228387 Eh
Thermal correction to Energy 0.245536 Eh
Thermal correction to Enthalpy 0.246480 Eh
Thermal correction to Gibbs Free Energy 0.180905 Eh
Sum of electronic and zero-point Energies -934.042423 Eh
Sum of electronic and thermal Energies -934.025274 Eh
Sum of electronic and thermal Enthalpies -934.024330 Eh
Sum of electronic and thermal Free Energies -934.089905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1613 1.0236 -3.2299 3.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5727 -80.8319 -87.3270 11.2279 -10.1032 2.6978

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