GENERAL INFO

Title: 000190644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 N 1 O 5 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: -1435.26847431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6431 1.0347 4.1365 6.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8308 -137.1121 -151.6773 5.0427 5.2418 3.9425

JOB |

Energies

Energy Value Units
SCF Done: -1435.26840796 Eh
Zero-point correction 0.426968 Eh
Thermal correction to Energy 0.454839 Eh
Thermal correction to Enthalpy 0.455783 Eh
Thermal correction to Gibbs Free Energy 0.366770 Eh
Sum of electronic and zero-point Energies -1434.841440 Eh
Sum of electronic and thermal Energies -1434.813569 Eh
Sum of electronic and thermal Enthalpies -1434.812625 Eh
Sum of electronic and thermal Free Energies -1434.901638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0480 -3.7634 -0.3276 6.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4512 -142.5939 -146.8716 -7.9080 2.2629 -5.9831

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