GENERAL INFO

Title: 000181545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 1 O 6 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: -1466.28238572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6864 -0.8749 -3.2533 7.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2976 -138.5191 -147.2897 -1.2164 -21.1746 -0.3796

JOB |

Energies

Energy Value Units
SCF Done: -1466.28222657 Eh
Zero-point correction 0.316220 Eh
Thermal correction to Energy 0.340111 Eh
Thermal correction to Enthalpy 0.341055 Eh
Thermal correction to Gibbs Free Energy 0.258172 Eh
Sum of electronic and zero-point Energies -1465.966006 Eh
Sum of electronic and thermal Energies -1465.942116 Eh
Sum of electronic and thermal Enthalpies -1465.941172 Eh
Sum of electronic and thermal Free Energies -1466.024054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5898 -0.0134 -3.5543 7.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7491 -138.5461 -146.4298 -0.2575 -17.3003 0.8644

Report data Creative Commons License
This HTML file Creative Commons License