GENERAL INFO

Title: 000088774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 1 O 7 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: -1540.21685744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0920 0.1907 -0.1014 8.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1279 -153.9737 -159.0231 -32.5423 -0.1665 -15.3700

JOB |

Energies

Energy Value Units
SCF Done: -1540.21688319 Eh
Zero-point correction 0.297649 Eh
Thermal correction to Energy 0.322504 Eh
Thermal correction to Enthalpy 0.323448 Eh
Thermal correction to Gibbs Free Energy 0.238133 Eh
Sum of electronic and zero-point Energies -1539.919234 Eh
Sum of electronic and thermal Energies -1539.894380 Eh
Sum of electronic and thermal Enthalpies -1539.893435 Eh
Sum of electronic and thermal Free Energies -1539.978750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0561 -0.7575 0.2354 8.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2828 -171.7872 -147.6956 30.4061 15.6640 11.7793

Report data Creative Commons License
This HTML file Creative Commons License