GENERAL INFO

Title: 000122101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 2 O 14 P 3
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: -2654.17177152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2319 -7.0314 -5.2432 9.7387

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.7628 -190.6040 -225.2297 0.4387 -9.0931 19.0995

JOB |

Energies

Energy Value Units
SCF Done: -2654.17170813 Eh
Zero-point correction 0.365538 Eh
Thermal correction to Energy 0.400112 Eh
Thermal correction to Enthalpy 0.401056 Eh
Thermal correction to Gibbs Free Energy 0.297327 Eh
Sum of electronic and zero-point Energies -2653.806170 Eh
Sum of electronic and thermal Energies -2653.771596 Eh
Sum of electronic and thermal Enthalpies -2653.770652 Eh
Sum of electronic and thermal Free Energies -2653.874381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5845 5.0342 -8.3146 9.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.2611 -216.1951 -200.1657 -4.4897 20.5135 -15.3544

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