GENERAL INFO

Title: 000133544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 2 O 6 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: -1486.02228120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7806 -0.0005 3.4857 3.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1752 -139.4542 -142.9794 0.5669 6.3877 10.8568

JOB |

Energies

Energy Value Units
SCF Done: -1486.02218006 Eh
Zero-point correction 0.371891 Eh
Thermal correction to Energy 0.398020 Eh
Thermal correction to Enthalpy 0.398964 Eh
Thermal correction to Gibbs Free Energy 0.312256 Eh
Sum of electronic and zero-point Energies -1485.650289 Eh
Sum of electronic and thermal Energies -1485.624160 Eh
Sum of electronic and thermal Enthalpies -1485.623216 Eh
Sum of electronic and thermal Free Energies -1485.709924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0290 0.9154 -3.2173 3.9123

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7974 -136.1553 -149.5515 1.2966 3.7241 -10.9682

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