GENERAL INFO

Title: 000193890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 N 1 O 4 P 1
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: -934.277721670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6474 6.2129 1.7584 12.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1775 -93.0956 -77.6660 2.1217 -2.9249 1.3873

JOB |

Energies

Energy Value Units
SCF Done: -934.277628745 Eh
Zero-point correction 0.231371 Eh
Thermal correction to Energy 0.246282 Eh
Thermal correction to Enthalpy 0.247226 Eh
Thermal correction to Gibbs Free Energy 0.190487 Eh
Sum of electronic and zero-point Energies -934.046258 Eh
Sum of electronic and thermal Energies -934.031347 Eh
Sum of electronic and thermal Enthalpies -934.030403 Eh
Sum of electronic and thermal Free Energies -934.087142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3062 0.8619 -1.6967 12.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8352 -77.8791 -85.7021 -0.6428 -6.7725 1.3487

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