GENERAL INFO

Title: 000009687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5985
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: -1915.09099432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7915 3.3287 -1.7285 3.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.3656 -181.5565 -196.4936 -23.9839 15.6468 -6.7446

JOB |

Energies

Energy Value Units
SCF Done: -1915.09100317 Eh
Zero-point correction 0.425053 Eh
Thermal correction to Energy 0.456925 Eh
Thermal correction to Enthalpy 0.457869 Eh
Thermal correction to Gibbs Free Energy 0.355884 Eh
Sum of electronic and zero-point Energies -1914.665950 Eh
Sum of electronic and thermal Energies -1914.634079 Eh
Sum of electronic and thermal Enthalpies -1914.633134 Eh
Sum of electronic and thermal Free Energies -1914.735119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6010 -3.3813 -1.7026 3.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.8240 -185.6988 -195.4214 -27.9207 -15.2568 6.4362

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