GENERAL INFO

Title: 000190641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114254
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: -1435.26368806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1485 3.6183 -2.9014 6.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7375 -141.0218 -151.1956 7.2411 -1.3187 4.5017

JOB |

Energies

Energy Value Units
SCF Done: -1435.26365655 Eh
Zero-point correction 0.428414 Eh
Thermal correction to Energy 0.456119 Eh
Thermal correction to Enthalpy 0.457063 Eh
Thermal correction to Gibbs Free Energy 0.366714 Eh
Sum of electronic and zero-point Energies -1434.835242 Eh
Sum of electronic and thermal Energies -1434.807538 Eh
Sum of electronic and thermal Enthalpies -1434.806593 Eh
Sum of electronic and thermal Free Energies -1434.896943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6075 5.0790 -0.9972 6.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6847 -148.6685 -146.5713 6.5278 2.8776 6.2473

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