GENERAL INFO

Title: 000081944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 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: -1207.87137086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2526 -1.5139 1.0337 2.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3595 -120.0205 -138.8106 -2.8826 -2.1765 -0.1584

JOB |

Energies

Energy Value Units
SCF Done: -1207.87121553 Eh
Zero-point correction 0.400681 Eh
Thermal correction to Energy 0.425277 Eh
Thermal correction to Enthalpy 0.426221 Eh
Thermal correction to Gibbs Free Energy 0.342796 Eh
Sum of electronic and zero-point Energies -1207.470535 Eh
Sum of electronic and thermal Energies -1207.445938 Eh
Sum of electronic and thermal Enthalpies -1207.444994 Eh
Sum of electronic and thermal Free Energies -1207.528419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5209 1.0290 1.0122 2.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3122 -118.2322 -138.6784 -7.0986 2.3657 -0.6740

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