GENERAL INFO

Title: 000189931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116759
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: -1207.85135328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4646 -0.3696 -2.1102 2.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0497 -111.3276 -132.9451 0.0879 10.9815 -2.0031

JOB |

Energies

Energy Value Units
SCF Done: -1207.85113839 Eh
Zero-point correction 0.404331 Eh
Thermal correction to Energy 0.426744 Eh
Thermal correction to Enthalpy 0.427689 Eh
Thermal correction to Gibbs Free Energy 0.347720 Eh
Sum of electronic and zero-point Energies -1207.446807 Eh
Sum of electronic and thermal Energies -1207.424394 Eh
Sum of electronic and thermal Enthalpies -1207.423450 Eh
Sum of electronic and thermal Free Energies -1207.503418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2994 -0.1246 -2.2442 2.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4795 -111.6573 -134.3102 -1.9075 -9.3742 -2.9011

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