GENERAL INFO

Title: 000099726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -1206.64704907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2281 -3.0527 -2.0271 3.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8459 -125.5602 -135.0037 9.8326 -9.8170 5.2540

JOB |

Energies

Energy Value Units
SCF Done: -1206.64695598 Eh
Zero-point correction 0.377103 Eh
Thermal correction to Energy 0.401282 Eh
Thermal correction to Enthalpy 0.402227 Eh
Thermal correction to Gibbs Free Energy 0.318423 Eh
Sum of electronic and zero-point Energies -1206.269853 Eh
Sum of electronic and thermal Energies -1206.245674 Eh
Sum of electronic and thermal Enthalpies -1206.244729 Eh
Sum of electronic and thermal Free Energies -1206.328533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6567 2.8375 -2.0352 3.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4290 -125.4799 -137.8605 10.0239 5.9536 -5.8021

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