GENERAL INFO

Title: 000167814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 N 5 O 8 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: -1915.09260833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6001 2.4463 -7.2862 8.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9781 -182.1817 -205.1375 -11.5022 -18.9722 -7.1033

JOB |

Energies

Energy Value Units
SCF Done: -1915.09260267 Eh
Zero-point correction 0.425026 Eh
Thermal correction to Energy 0.457684 Eh
Thermal correction to Enthalpy 0.458628 Eh
Thermal correction to Gibbs Free Energy 0.354509 Eh
Sum of electronic and zero-point Energies -1914.667577 Eh
Sum of electronic and thermal Energies -1914.634919 Eh
Sum of electronic and thermal Enthalpies -1914.633975 Eh
Sum of electronic and thermal Free Energies -1914.738094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5963 -2.5472 -7.2535 8.4873

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6383 -181.9023 -205.4420 -11.7633 17.4296 6.9090

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