GENERAL INFO

Title: 000194846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -1837.76502059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7221 -2.8428 1.6278 3.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8194 -153.5025 -176.3034 7.2286 -6.2027 5.9661

JOB |

Energies

Energy Value Units
SCF Done: -1837.76485589 Eh
Zero-point correction 0.395128 Eh
Thermal correction to Energy 0.423806 Eh
Thermal correction to Enthalpy 0.424750 Eh
Thermal correction to Gibbs Free Energy 0.336352 Eh
Sum of electronic and zero-point Energies -1837.369728 Eh
Sum of electronic and thermal Energies -1837.341050 Eh
Sum of electronic and thermal Enthalpies -1837.340105 Eh
Sum of electronic and thermal Free Energies -1837.428504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6780 1.8585 2.7251 3.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0565 -202.1686 -181.4247 14.4751 5.7995 -12.5967

Report data Creative Commons License
This HTML file Creative Commons License