GENERAL INFO

Title: 000165130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 3 O 15 P 2
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: -2521.27003591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9275 2.4105 -10.4725 11.1379

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3274 -217.6243 -196.8852 20.8697 6.4520 22.5938

JOB |

Energies

Energy Value Units
SCF Done: -2521.27006277 Eh
Zero-point correction 0.431385 Eh
Thermal correction to Energy 0.468473 Eh
Thermal correction to Enthalpy 0.469417 Eh
Thermal correction to Gibbs Free Energy 0.359954 Eh
Sum of electronic and zero-point Energies -2520.838678 Eh
Sum of electronic and thermal Energies -2520.801590 Eh
Sum of electronic and thermal Enthalpies -2520.800645 Eh
Sum of electronic and thermal Free Energies -2520.910109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3938 0.0765 11.0505 11.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1470 -184.2740 -213.2028 18.9479 -21.3270 -4.0867

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