GENERAL INFO

Title: 000169008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 6 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: -2008.43519673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5110 -3.9766 1.8596 4.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3687 -192.0271 -233.4139 11.2635 -3.4941 -13.4720

JOB |

Energies

Energy Value Units
SCF Done: -2008.43513025 Eh
Zero-point correction 0.450098 Eh
Thermal correction to Energy 0.482837 Eh
Thermal correction to Enthalpy 0.483781 Eh
Thermal correction to Gibbs Free Energy 0.383573 Eh
Sum of electronic and zero-point Energies -2007.985032 Eh
Sum of electronic and thermal Energies -2007.952293 Eh
Sum of electronic and thermal Enthalpies -2007.951349 Eh
Sum of electronic and thermal Free Energies -2008.051558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6624 4.1111 1.3724 4.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6673 -189.9402 -233.0667 14.9682 -7.6931 9.4468

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